N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide

C17H20N8OS — CID 119698810

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C17H20N8OS/c1-24-11-19-22-17(24)27-14-4-2-12(3-5-14)20-16(26)15-10-25(23-21-15)13-6-8-18-9-7-13/h2-5,10-11,13,18H,6-9H2,1H3,(H,20,26)
InChIKeyIOLKICIJZHBTCJ-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.73
Rot. Bonds5

About N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119698810) has the molecular formula C17H20N8OS and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119698810
Molecular FormulaC17H20N8OS
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C17H20N8OS/c1-24-11-19-22-17(24)27-14-4-2-12(3-5-14)20-16(26)15-10-25(23-21-15)13-6-8-18-9-7-13/h2-5,10-11,13,18H,6-9H2,1H3,(H,20,26)
InChIKeyIOLKICIJZHBTCJ-UHFFFAOYSA-N
XLogP1.73
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119698810) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)c2cn(C3CCNCC3)nn2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is IOLKICIJZHBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8OS/c1-24-11-19-22-17(24)27-14-4-2-12(3-5-14)20-16(26)15-10-25(23-21-15)13-6-8-18-9-7-13/h2-5,10-11,13,18H,6-9H2,1H3,(H,20,26).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 384.47 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119698810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).