(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile

C13H19N5 — CID 174277248

IUPAC(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile
SMILESC/C(=C\C=C(\C#N)NCC(C)C)c1nncn1C
InChIInChI=1S/C13H19N5/c1-10(2)8-15-12(7-14)6-5-11(3)13-17-16-9-18(13)4/h5-6,9-10,15H,8H2,1-4H3/b11-5+,12-6-
InChIKeyVWRBFBVZAOKCFJ-MCSXFCTQSA-N
MW245.33 g/mol
LogP1.87
Rot. Bonds5

About (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile

(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile (PubChem CID 174277248) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile
PubChem CID174277248
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile
SMILESC/C(=C\C=C(\C#N)NCC(C)C)c1nncn1C
InChIInChI=1S/C13H19N5/c1-10(2)8-15-12(7-14)6-5-11(3)13-17-16-9-18(13)4/h5-6,9-10,15H,8H2,1-4H3/b11-5+,12-6-
InChIKeyVWRBFBVZAOKCFJ-MCSXFCTQSA-N
XLogP1.87
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile (CID 174277248) is (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile is C/C(=C\C=C(\C#N)NCC(C)C)c1nncn1C.
What is the InChIKey of (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile?
The InChIKey is VWRBFBVZAOKCFJ-MCSXFCTQSA-N. The full InChI is InChI=1S/C13H19N5/c1-10(2)8-15-12(7-14)6-5-11(3)13-17-16-9-18(13)4/h5-6,9-10,15H,8H2,1-4H3/b11-5+,12-6-.
What are the key properties of (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile?
(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile has a molecular weight of 245.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile is sourced from PubChem (CID 174277248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).