(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone

C12H13ClN4OS — CID 131703700

IUPAC(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCC1Cn1nccn1
InChIInChI=1S/C12H13ClN4OS/c13-11-4-3-10(19-11)12(18)16-7-1-2-9(16)8-17-14-5-6-15-17/h3-6,9H,1-2,7-8H2
InChIKeyALZVSNIEOUBMMP-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.30
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 131703700) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID131703700
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCC1Cn1nccn1
InChIInChI=1S/C12H13ClN4OS/c13-11-4-3-10(19-11)12(18)16-7-1-2-9(16)8-17-14-5-6-15-17/h3-6,9H,1-2,7-8H2
InChIKeyALZVSNIEOUBMMP-UHFFFAOYSA-N
XLogP2.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 131703700) is (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCC1Cn1nccn1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ALZVSNIEOUBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c13-11-4-3-10(19-11)12(18)16-7-1-2-9(16)8-17-14-5-6-15-17/h3-6,9H,1-2,7-8H2.
What are the key properties of (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 296.78 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 131703700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).