[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C15H18N4OS — CID 32970373

IUPAC[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1cnnc1SCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N4OS/c1-18-11-16-17-15(18)21-10-12-4-6-13(7-5-12)14(20)19-8-2-3-9-19/h4-7,11H,2-3,8-10H2,1H3
InChIKeySJTHWJVHKGCFPP-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.34
Rot. Bonds4

About [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32970373) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32970373
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1cnnc1SCc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N4OS/c1-18-11-16-17-15(18)21-10-12-4-6-13(7-5-12)14(20)19-8-2-3-9-19/h4-7,11H,2-3,8-10H2,1H3
InChIKeySJTHWJVHKGCFPP-UHFFFAOYSA-N
XLogP2.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 32970373) is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cn1cnnc1SCc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SJTHWJVHKGCFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-18-11-16-17-15(18)21-10-12-4-6-13(7-5-12)14(20)19-8-2-3-9-19/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 302.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32970373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).