N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide

C20H17N5OS — CID 139360504

IUPACN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
SMILESCn1cnnc1SCc1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C20H17N5OS/c1-25-13-21-24-20(25)27-12-14-5-4-7-16(11-14)22-19(26)18-10-9-15-6-2-3-8-17(15)23-18/h2-11,13H,12H2,1H3,(H,22,26)
InChIKeyFFFUQIPQOOTIDC-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.91
Rot. Bonds5

About N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide

N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139360504) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
PubChem CID139360504
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC NameN-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
SMILESCn1cnnc1SCc1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C20H17N5OS/c1-25-13-21-24-20(25)27-12-14-5-4-7-16(11-14)22-19(26)18-10-9-15-6-2-3-8-17(15)23-18/h2-11,13H,12H2,1H3,(H,22,26)
InChIKeyFFFUQIPQOOTIDC-UHFFFAOYSA-N
XLogP3.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360505
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139361154
N-[2-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350223
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoxaline-2-carboxamide
CID 139349698
N-[3-(methanesulfonamido)phenyl]quinoline-2-carboxamide
CID 39204506
N-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360849
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide (CID 139360504) is N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide is Cn1cnnc1SCc1cccc(NC(=O)c2ccc3ccccc3n2)c1.
What is the InChIKey of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The InChIKey is FFFUQIPQOOTIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-25-13-21-24-20(25)27-12-14-5-4-7-16(11-14)22-19(26)18-10-9-15-6-2-3-8-17(15)23-18/h2-11,13H,12H2,1H3,(H,22,26).
What are the key properties of N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).