2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile

C13H10N6O — CID 168544765

IUPAC2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)cc(-n2cncn2)c1
InChIInChI=1S/C13H10N6O/c1-20-13-3-11(17-7-10(5-14)6-15)2-12(4-13)19-9-16-8-18-19/h2-4,7-9,17H,1H3
InChIKeyHURDPWSBRZAAGM-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.62
Rot. Bonds4

About 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile

2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544765) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168544765
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)cc(-n2cncn2)c1
InChIInChI=1S/C13H10N6O/c1-20-13-3-11(17-7-10(5-14)6-15)2-12(4-13)19-9-16-8-18-19/h2-4,7-9,17H,1H3
InChIKeyHURDPWSBRZAAGM-UHFFFAOYSA-N
XLogP1.62
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542547
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
CID 168542139
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
CID 168544265
N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131934682
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
3-(3,5-dimethoxyphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 51232193
(Z)-3-(3,5-dimethoxyanilino)-2-[4-(3-fluoropropoxy)phenyl]prop-2-enenitrile
CID 6066091

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile (CID 168544765) is 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile is COc1cc(NC=C(C#N)C#N)cc(-n2cncn2)c1.
What is the InChIKey of 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is HURDPWSBRZAAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c1-20-13-3-11(17-7-10(5-14)6-15)2-12(4-13)19-9-16-8-18-19/h2-4,7-9,17H,1H3.
What are the key properties of 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile?
2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 266.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).