4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

C14H16N4O2S — CID 8959668

IUPAC4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESCc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C14H16N4O2S/c1-9(11-4-3-5-13(8-11)18(19)20)21-14-16-15-10(2)17(14)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYYKIQQCWDUKODJ-VIFPVBQESA-N
MW304.38 g/mol
LogP3.68
Rot. Bonds5

About 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (PubChem CID 8959668) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
PubChem CID8959668
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESCc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n1C1CC1
InChIInChI=1S/C14H16N4O2S/c1-9(11-4-3-5-13(8-11)18(19)20)21-14-16-15-10(2)17(14)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYYKIQQCWDUKODJ-VIFPVBQESA-N
XLogP3.68
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18091192
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 8723313
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8723082
4-cyclopropyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 130719695

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (CID 8959668) is 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is Cc1nnc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The InChIKey is YYKIQQCWDUKODJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9(11-4-3-5-13(8-11)18(19)20)21-14-16-15-10(2)17(14)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole has a molecular weight of 304.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 8959668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).