3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H13N5O3S — CID 107352732

IUPAC3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(CSc2n[nH]c(=O)n2C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c13-10-7(2-1-3-9(10)17(19)20)6-21-12-15-14-11(18)16(12)8-4-5-8/h1-3,8H,4-6,13H2,(H,14,18)
InChIKeyKPHMDNQUSHAANW-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.69
Rot. Bonds5

About 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 107352732) has the molecular formula C12H13N5O3S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID107352732
Molecular FormulaC12H13N5O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(CSc2n[nH]c(=O)n2C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c13-10-7(2-1-3-9(10)17(19)20)6-21-12-15-14-11(18)16(12)8-4-5-8/h1-3,8H,4-6,13H2,(H,14,18)
InChIKeyKPHMDNQUSHAANW-UHFFFAOYSA-N
XLogP1.69
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115558378
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580153
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928909
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80614755
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 107352732) is 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1c(CSc2n[nH]c(=O)n2C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is KPHMDNQUSHAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c13-10-7(2-1-3-9(10)17(19)20)6-21-12-15-14-11(18)16(12)8-4-5-8/h1-3,8H,4-6,13H2,(H,14,18).
What are the key properties of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107352732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).