3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide

C16H20ClN5OS — CID 91786646

IUPAC3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(SCCNC(=O)c2ccc(N3CCCC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C16H20ClN5OS/c1-11-19-16(21-20-11)24-9-6-18-15(23)12-4-5-14(13(17)10-12)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyOZYIFCWBPZODMQ-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.89
Rot. Bonds6

About 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide

3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 91786646) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID91786646
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(SCCNC(=O)c2ccc(N3CCCC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C16H20ClN5OS/c1-11-19-16(21-20-11)24-9-6-18-15(23)12-4-5-14(13(17)10-12)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyOZYIFCWBPZODMQ-UHFFFAOYSA-N
XLogP2.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridazine-4-carboxamide
CID 131944118
5-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-indazole-3-carboxamide
CID 56722867
1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159165
1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 100774434
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765088
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
(2S)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 126448671
N-ethyl-3-methyl-4-pyrrolidin-1-ylbenzamide
CID 168512289
1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765873
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 70756855

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide (CID 91786646) is 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide is Cc1nc(SCCNC(=O)c2ccc(N3CCCC3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is OZYIFCWBPZODMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-11-19-16(21-20-11)24-9-6-18-15(23)12-4-5-14(13(17)10-12)22-7-2-3-8-22/h4-5,10H,2-3,6-9H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 365.89 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 91786646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).