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

C17H20N4O3S — CID 134066048

IUPAC1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-17(2,3)14(22)10-25-16-19-18-15(20(16)12-8-9-12)11-4-6-13(7-5-11)21(23)24/h4-7,12H,8-10H2,1-3H3
InChIKeyDKKFDKMQPHIGFW-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.90
Rot. Bonds6

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

1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 134066048) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID134066048
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-17(2,3)14(22)10-25-16-19-18-15(20(16)12-8-9-12)11-4-6-13(7-5-11)21(23)24/h4-7,12H,8-10H2,1-3H3
InChIKeyDKKFDKMQPHIGFW-UHFFFAOYSA-N
XLogP3.90
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.90
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'}

Analyze 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066157
2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2191458
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 4299736
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8723082
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
methyl 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1134928
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
N-cyclohexyl-2-[[4-cyclopropyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134066114

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 134066048) is 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C1CC1.
What is the InChIKey of 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is DKKFDKMQPHIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-17(2,3)14(22)10-25-16-19-18-15(20(16)12-8-9-12)11-4-6-13(7-5-11)21(23)24/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 360.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 134066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).