2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

C16H20N4O2S — CID 90935334

IUPAC2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(C)(SCC1CC1)C(=O)Nc1n[nH]c(-c2cccc(O)c2)n1
InChIInChI=1S/C16H20N4O2S/c1-16(2,23-9-10-6-7-10)14(22)18-15-17-13(19-20-15)11-4-3-5-12(21)8-11/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyBUBLTDMVGDUFGI-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.04
Rot. Bonds6

About 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 90935334) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID90935334
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(C)(SCC1CC1)C(=O)Nc1n[nH]c(-c2cccc(O)c2)n1
InChIInChI=1S/C16H20N4O2S/c1-16(2,23-9-10-6-7-10)14(22)18-15-17-13(19-20-15)11-4-3-5-12(21)8-11/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,17,18,19,20,22)
InChIKeyBUBLTDMVGDUFGI-UHFFFAOYSA-N
XLogP3.04
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 90935334) is 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is CC(C)(SCC1CC1)C(=O)Nc1n[nH]c(-c2cccc(O)c2)n1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is BUBLTDMVGDUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-16(2,23-9-10-6-7-10)14(22)18-15-17-13(19-20-15)11-4-3-5-12(21)8-11/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 332.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-N-[5-(3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 90935334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).