2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H13N7OS — CID 653973

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O
InChIInChI=1S/C12H13N7OS/c1-18-11(15-16-12(18)21-7-10(13)20)6-19-9-5-3-2-4-8(9)14-17-19/h2-5H,6-7H2,1H3,(H2,13,20)
InChIKeyDSZBMOIUCXIICF-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.19
Rot. Bonds5

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653973) has the molecular formula C12H13N7OS and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653973
Molecular FormulaC12H13N7OS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O
InChIInChI=1S/C12H13N7OS/c1-18-11(15-16-12(18)21-7-10(13)20)6-19-9-5-3-2-4-8(9)14-17-19/h2-5H,6-7H2,1H3,(H2,13,20)
InChIKeyDSZBMOIUCXIICF-UHFFFAOYSA-N
XLogP0.19
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653973) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DSZBMOIUCXIICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7OS/c1-18-11(15-16-12(18)21-7-10(13)20)6-19-9-5-3-2-4-8(9)14-17-19/h2-5H,6-7H2,1H3,(H2,13,20).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 303.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).