4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide

C11H12ClN5OS — CID 102668272

IUPAC4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
SMILESCn1c(N)nnc1SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C11H12ClN5OS/c1-17-10(14)15-16-11(17)19-5-7-3-2-6(9(13)18)4-8(7)12/h2-4H,5H2,1H3,(H2,13,18)(H2,14,15)
InChIKeyLGQMHPCSFJRYRW-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.44
Rot. Bonds4

About 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide

4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide (PubChem CID 102668272) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
PubChem CID102668272
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
SMILESCn1c(N)nnc1SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C11H12ClN5OS/c1-17-10(14)15-16-11(17)19-5-7-3-2-6(9(13)18)4-8(7)12/h2-4H,5H2,1H3,(H2,13,18)(H2,14,15)
InChIKeyLGQMHPCSFJRYRW-UHFFFAOYSA-N
XLogP1.44
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide?
The IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide (CID 102668272) is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide is Cn1c(N)nnc1SCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide?
The InChIKey is LGQMHPCSFJRYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c1-17-10(14)15-16-11(17)19-5-7-3-2-6(9(13)18)4-8(7)12/h2-4H,5H2,1H3,(H2,13,18)(H2,14,15).
What are the key properties of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide?
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide has a molecular weight of 297.77 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide is sourced from PubChem (CID 102668272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).