2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile

C15H11N5S — CID 138757018

IUPAC2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12
InChIInChI=1S/C15H11N5S/c16-9-8-14-18-19-15(21)20(14)17-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8H2,(H,19,21)/b17-10+
InChIKeyIJTKWCQYLQKLIR-LICLKQGHSA-N
MW293.36 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile

2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 138757018) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
PubChem CID138757018
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12
InChIInChI=1S/C15H11N5S/c16-9-8-14-18-19-15(21)20(14)17-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8H2,(H,19,21)/b17-10+
InChIKeyIJTKWCQYLQKLIR-LICLKQGHSA-N
XLogP3.04
TPSA69.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-bromophenyl)-4-(naphthalen-1-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 2174914
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
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
1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9174410
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366
4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135828380
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135775411
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile (CID 138757018) is 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is N#CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12.
What is the InChIKey of 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is IJTKWCQYLQKLIR-LICLKQGHSA-N. The full InChI is InChI=1S/C15H11N5S/c16-9-8-14-18-19-15(21)20(14)17-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8H2,(H,19,21)/b17-10+.
What are the key properties of 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile?
2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 293.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-naphthalen-1-ylmethylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 138757018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).