3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C16H14N4S — CID 9358008

IUPAC3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1cccc2ccccc12
InChIInChI=1S/C16H14N4S/c21-16-19-18-15(12-8-9-12)20(16)17-10-13-6-3-5-11-4-1-2-7-14(11)13/h1-7,10,12H,8-9H2,(H,19,21)/b17-10-
InChIKeyYUUFTYGXIFBJLE-YVLHZVERSA-N
MW294.38 g/mol
LogP3.85
Rot. Bonds3

About 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358008) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358008
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\c1cccc2ccccc12
InChIInChI=1S/C16H14N4S/c21-16-19-18-15(12-8-9-12)20(16)17-10-13-6-3-5-11-4-1-2-7-14(11)13/h1-7,10,12H,8-9H2,(H,19,21)/b17-10-
InChIKeyYUUFTYGXIFBJLE-YVLHZVERSA-N
XLogP3.85
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 138757018
3-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914
3-(3-methylphenyl)-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6154475
4-[(Z)-naphthalen-1-ylmethylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295030
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358191

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358008) is 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1/N=C\c1cccc2ccccc12.
What is the InChIKey of 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YUUFTYGXIFBJLE-YVLHZVERSA-N. The full InChI is InChI=1S/C16H14N4S/c21-16-19-18-15(12-8-9-12)20(16)17-10-13-6-3-5-11-4-1-2-7-14(11)13/h1-7,10,12H,8-9H2,(H,19,21)/b17-10-.
What are the key properties of 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 294.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).