N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C14H17N5OS — CID 119449836

IUPACN-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NC1CCNC1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H17N5OS/c20-13(18-12-5-6-15-7-12)11-3-1-10(2-4-11)8-21-14-16-9-17-19-14/h1-4,9,12,15H,5-8H2,(H,18,20)(H,16,17,19)
InChIKeyOCXIEWDZJBCXIQ-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.19
Rot. Bonds5

About N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 119449836) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID119449836
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC NameN-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NC1CCNC1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H17N5OS/c20-13(18-12-5-6-15-7-12)11-3-1-10(2-4-11)8-21-14-16-9-17-19-14/h1-4,9,12,15H,5-8H2,(H,18,20)(H,16,17,19)
InChIKeyOCXIEWDZJBCXIQ-UHFFFAOYSA-N
XLogP1.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylpiperidin-4-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120556230
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
N-methyl-N-piperidin-4-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119441420
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119453539
4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 86966207
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 120879292
N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 32868614
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325

Frequently Asked Questions

What is the IUPAC name of N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 119449836) is N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(NC1CCNC1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is OCXIEWDZJBCXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c20-13(18-12-5-6-15-7-12)11-3-1-10(2-4-11)8-21-14-16-9-17-19-14/h1-4,9,12,15H,5-8H2,(H,18,20)(H,16,17,19).
What are the key properties of N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 303.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 119449836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).