2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

C15H16N4O3S — CID 8723065

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)n2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3S/c1-9-3-4-11(7-13(9)19(21)22)14(20)8-23-15-17-16-10(2)18(15)12-5-6-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyYBUSDAJNFQKKQJ-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.11
Rot. Bonds6

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 8723065) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID8723065
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)n2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O3S/c1-9-3-4-11(7-13(9)19(21)22)14(20)8-23-15-17-16-10(2)18(15)12-5-6-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyYBUSDAJNFQKKQJ-UHFFFAOYSA-N
XLogP3.11
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8723082
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7266097
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 8722900
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(1-benzofuran-2-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8722989

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 8723065) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(C)n2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is YBUSDAJNFQKKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-3-4-11(7-13(9)19(21)22)14(20)8-23-15-17-16-10(2)18(15)12-5-6-12/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 332.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 8723065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).