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

C14H16ClN5OS — CID 119310193

IUPACN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)C2CCCN2)cc1Cl
InChIInChI=1S/C14H16ClN5OS/c1-20-8-17-19-14(20)22-12-5-4-9(7-10(12)15)18-13(21)11-3-2-6-16-11/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,18,21)
InChIKeyFMSCNNUMTPARFN-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.31
Rot. Bonds4

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

N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 119310193) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID119310193
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC NameN-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)C2CCCN2)cc1Cl
InChIInChI=1S/C14H16ClN5OS/c1-20-8-17-19-14(20)22-12-5-4-9(7-10(12)15)18-13(21)11-3-2-6-16-11/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,18,21)
InChIKeyFMSCNNUMTPARFN-UHFFFAOYSA-N
XLogP2.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-2-carboxamide;hydrochloride
CID 119760659
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
CID 120790828
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 119760650
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
(2R)-N-[3-chloro-4-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 104900746
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119293654
(2S)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 61164033
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]morpholine-3-carboxamide;hydrochloride
CID 119698805
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]quinoline-8-carboxamide
CID 75369007
N-[3-chloro-4-(methanesulfonamido)phenyl]piperidine-2-carboxamide
CID 43711061

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide (CID 119310193) is N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)C2CCCN2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is FMSCNNUMTPARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-20-8-17-19-14(20)22-12-5-4-9(7-10(12)15)18-13(21)11-3-2-6-16-11/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,18,21).
What are the key properties of N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide?
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 337.84 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119310193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).