N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22ClN5O2S — CID 17265432

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C)cc1
InChIInChI=1S/C20H22ClN5O2S/c1-13(2)11-28-16-7-4-14(5-8-16)19-24-25-20(26(19)3)29-12-18(27)23-17-9-6-15(21)10-22-17/h4-10,13H,11-12H2,1-3H3,(H,22,23,27)
InChIKeyZKJPPELWJLGIDW-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.30
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17265432) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17265432
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C)cc1
InChIInChI=1S/C20H22ClN5O2S/c1-13(2)11-28-16-7-4-14(5-8-16)19-24-25-20(26(19)3)29-12-18(27)23-17-9-6-15(21)10-22-17/h4-10,13H,11-12H2,1-3H3,(H,22,23,27)
InChIKeyZKJPPELWJLGIDW-UHFFFAOYSA-N
XLogP4.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2099727
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2603225
N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55354894
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4818053
N-(4-chlorophenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733088
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19732861
N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304668
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19732559
ethyl 2-[[2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19732850
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 37056388

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17265432) is N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZKJPPELWJLGIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-13(2)11-28-16-7-4-14(5-8-16)19-24-25-20(26(19)3)29-12-18(27)23-17-9-6-15(21)10-22-17/h4-10,13H,11-12H2,1-3H3,(H,22,23,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17265432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).