2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide

C18H14ClFN8OS — CID 4909725

IUPAC2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H14ClFN8OS/c19-11-3-6-15(22-8-11)23-16(29)9-30-18-27-26-17(28(18)21)14-7-13(24-25-14)10-1-4-12(20)5-2-10/h1-8H,9,21H2,(H,24,25)(H,22,23,29)
InChIKeyLOYPOCWHJRAOCM-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.97
Rot. Bonds6

About 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide

2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (PubChem CID 4909725) has the molecular formula C18H14ClFN8OS and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
PubChem CID4909725
Molecular FormulaC18H14ClFN8OS
Molecular Weight444.88 g/mol
Exact Mass444.07
IUPAC Name2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H14ClFN8OS/c19-11-3-6-15(22-8-11)23-16(29)9-30-18-27-26-17(28(18)21)14-7-13(24-25-14)10-1-4-12(20)5-2-10/h1-8H,9,21H2,(H,24,25)(H,22,23,29)
InChIKeyLOYPOCWHJRAOCM-UHFFFAOYSA-N
XLogP2.97
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
ethyl 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4905894
N-(5-chloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729765
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 4870805
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7989573
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 4901861

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (CID 4909725) is 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is Nn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
The InChIKey is LOYPOCWHJRAOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN8OS/c19-11-3-6-15(22-8-11)23-16(29)9-30-18-27-26-17(28(18)21)14-7-13(24-25-14)10-1-4-12(20)5-2-10/h1-8H,9,21H2,(H,24,25)(H,22,23,29).
What are the key properties of 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide?
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide has a molecular weight of 444.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 4909725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).