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

C14H12N6 — CID 168542036

IUPAC2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile
SMILESCc1nc(Cc2ccc(NC=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C14H12N6/c1-10-18-14(20-19-10)6-11-2-4-13(5-3-11)17-9-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,18,19,20)
InChIKeyRIIRFIMTSYJANY-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.05
Rot. Bonds4

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

2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168542036) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168542036
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile
SMILESCc1nc(Cc2ccc(NC=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C14H12N6/c1-10-18-14(20-19-10)6-11-2-4-13(5-3-11)17-9-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,18,19,20)
InChIKeyRIIRFIMTSYJANY-UHFFFAOYSA-N
XLogP2.05
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
CID 168542758
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
CID 168542154
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 72888331
N-[4-(2,2-dicyanoethenylamino)phenyl]-5-methylfuran-2-carboxamide
CID 168542050
N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95727200
1-(4-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
CID 115645187
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
CID 168543950
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]aniline
CID 61278325

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile (CID 168542036) is 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile is Cc1nc(Cc2ccc(NC=C(C#N)C#N)cc2)n[nH]1.
What is the InChIKey of 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is RIIRFIMTSYJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6/c1-10-18-14(20-19-10)6-11-2-4-13(5-3-11)17-9-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,18,19,20).
What are the key properties of 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile?
2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 264.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).