1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine

C19H22N4 — CID 70668600

IUPAC1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(-n2cc(CCc3ccccc3)nn2)cc1
InChIInChI=1S/C19H22N4/c1-2-19(20)16-9-12-18(13-10-16)23-14-17(21-22-23)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14,19H,2,8,11,20H2,1H3
InChIKeyYCTULTZVGAZZQK-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine

1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine (PubChem CID 70668600) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine
PubChem CID70668600
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine
SMILESCCC(N)c1ccc(-n2cc(CCc3ccccc3)nn2)cc1
InChIInChI=1S/C19H22N4/c1-2-19(20)16-9-12-18(13-10-16)23-14-17(21-22-23)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14,19H,2,8,11,20H2,1H3
InChIKeyYCTULTZVGAZZQK-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine?
The IUPAC name of 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine (CID 70668600) is 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine.
What is the SMILES notation for 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine?
The canonical SMILES for 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine is CCC(N)c1ccc(-n2cc(CCc3ccccc3)nn2)cc1.
What is the InChIKey of 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine?
The InChIKey is YCTULTZVGAZZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-2-19(20)16-9-12-18(13-10-16)23-14-17(21-22-23)11-8-15-6-4-3-5-7-15/h3-7,9-10,12-14,19H,2,8,11,20H2,1H3.
What are the key properties of 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine?
1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine has a molecular weight of 306.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-phenylethyl)triazol-1-yl]phenyl]propan-1-amine is sourced from PubChem (CID 70668600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).