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

C17H15N5O2S — CID 133425866

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N5O2S/c1-11-9-14(22(23)24)10-18-16(11)25-17-19-15(12-7-8-12)21(20-17)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8H2,1H3
InChIKeyQJOUDACXCKHSGN-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.91
Rot. Bonds5

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

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine (PubChem CID 133425866) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine
PubChem CID133425866
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C17H15N5O2S/c1-11-9-14(22(23)24)10-18-16(11)25-17-19-15(12-7-8-12)21(20-17)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8H2,1H3
InChIKeyQJOUDACXCKHSGN-UHFFFAOYSA-N
XLogP3.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.91
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

5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
CID 133393146
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37095987
[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56584955
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133425859
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
CID 126829819
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133416284
5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
CID 133425867
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
2-[(1S)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443054
2-[(1R)-1-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 25443051
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine (CID 133425866) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine is Cc1cc([N+](=O)[O-])cnc1Sc1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine?
The InChIKey is QJOUDACXCKHSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-11-9-14(22(23)24)10-18-16(11)25-17-19-15(12-7-8-12)21(20-17)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine has a molecular weight of 353.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-5-nitropyridine is sourced from PubChem (CID 133425866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).