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

C12H13N5O3S — CID 80883489

IUPAC4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNc1cc(Sc2n[nH]c(=O)n2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3S/c1-13-7-4-9(17(19)20)6-10(5-7)21-12-15-14-11(18)16(12)8-2-3-8/h4-6,8,13H,2-3H2,1H3,(H,14,18)
InChIKeyVLVNYODLJWXXRC-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.01
Rot. Bonds5

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

4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80883489) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80883489
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNc1cc(Sc2n[nH]c(=O)n2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3S/c1-13-7-4-9(17(19)20)6-10(5-7)21-12-15-14-11(18)16(12)8-2-3-8/h4-6,8,13H,2-3H2,1H3,(H,14,18)
InChIKeyVLVNYODLJWXXRC-UHFFFAOYSA-N
XLogP2.01
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883777
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 112648796
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883791
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928909
[3-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-nitrophenyl]hydrazine
CID 80920032
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62884640

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80883489) is 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one is CNc1cc(Sc2n[nH]c(=O)n2C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is VLVNYODLJWXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-13-7-4-9(17(19)20)6-10(5-7)21-12-15-14-11(18)16(12)8-2-3-8/h4-6,8,13H,2-3H2,1H3,(H,14,18).
What are the key properties of 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[3-(methylamino)-5-nitrophenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80883489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).