2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C19H21ClFN5O4S — CID 165038133

IUPAC2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3snc(C)c3Cl)cc2F)c1=O
InChIInChI=1S/C19H21ClFN5O4S/c1-5-25-15(8-27)23-26(19(25)29)17-12(21)6-11(18(22-17)30-9(2)3)13(28)7-14-16(20)10(4)24-31-14/h6,9,27H,5,7-8H2,1-4H3
InChIKeyNRYPEPZAPFIBJQ-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.71
Rot. Bonds8

About 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165038133) has the molecular formula C19H21ClFN5O4S and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165038133
Molecular FormulaC19H21ClFN5O4S
Molecular Weight469.93 g/mol
Exact Mass469.10
IUPAC Name2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3snc(C)c3Cl)cc2F)c1=O
InChIInChI=1S/C19H21ClFN5O4S/c1-5-25-15(8-27)23-26(19(25)29)17-12(21)6-11(18(22-17)30-9(2)3)13(28)7-14-16(20)10(4)24-31-14/h6,9,27H,5,7-8H2,1-4H3
InChIKeyNRYPEPZAPFIBJQ-UHFFFAOYSA-N
XLogP2.71
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-5-fluoro-6-[3-(hydroxymethyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642088
N-(3,5-dimethyl-1,2-thiazol-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642184
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642330
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-6-[[(Z)-[1-[ethyl(formyl)amino]-2-hydroxyethylidene]amino]-methylamino]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 154993493
2-[5-[2-(4-Chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164951907
2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164970877
2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
CID 164974171
2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164979553
4-Ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164992270
2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 165002929
2-[5-[2-(3-chloro-1-methylpyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
CID 165005156
2-[5-[2-(3,5-Dimethyl-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 165014566

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165038133) is 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3snc(C)c3Cl)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is NRYPEPZAPFIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O4S/c1-5-25-15(8-27)23-26(19(25)29)17-12(21)6-11(18(22-17)30-9(2)3)13(28)7-14-16(20)10(4)24-31-14/h6,9,27H,5,7-8H2,1-4H3.
What are the key properties of 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 469.93 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165038133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).