N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine

C23H22N4 — CID 44579447

IUPACN-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine
SMILESC(=C/c1ccccc1)\CCN(Cc1cccc2ccccc12)n1cnnc1
InChIInChI=1S/C23H22N4/c1-2-9-20(10-3-1)11-6-7-16-26(27-18-24-25-19-27)17-22-14-8-13-21-12-4-5-15-23(21)22/h1-6,8-15,18-19H,7,16-17H2/b11-6+
InChIKeyWJQWJLIPIBRMSI-IZZDOVSWSA-N
MW354.46 g/mol
LogP4.67
Rot. Bonds7

About N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine

N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine (PubChem CID 44579447) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine
PubChem CID44579447
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC NameN-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine
SMILESC(=C/c1ccccc1)\CCN(Cc1cccc2ccccc12)n1cnnc1
InChIInChI=1S/C23H22N4/c1-2-9-20(10-3-1)11-6-7-16-26(27-18-24-25-19-27)17-22-14-8-13-21-12-4-5-15-23(21)22/h1-6,8-15,18-19H,7,16-17H2/b11-6+
InChIKeyWJQWJLIPIBRMSI-IZZDOVSWSA-N
XLogP4.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine (CID 44579447) is N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine is C(=C/c1ccccc1)\CCN(Cc1cccc2ccccc12)n1cnnc1.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine?
The InChIKey is WJQWJLIPIBRMSI-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H22N4/c1-2-9-20(10-3-1)11-6-7-16-26(27-18-24-25-19-27)17-22-14-8-13-21-12-4-5-15-23(21)22/h1-6,8-15,18-19H,7,16-17H2/b11-6+.
What are the key properties of N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine?
N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine has a molecular weight of 354.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-N-[(E)-4-phenylbut-3-enyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 44579447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).