5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine

C21H25ClN4 — CID 164681831

IUPAC5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine
SMILESCCCN(CCC)c1c(Cc2ccccc2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4/c1-3-13-25(14-4-2)21-20(15-17-9-6-5-7-10-17)23-24-26(21)19-12-8-11-18(22)16-19/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyZYSSDRAELUXMBP-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.14
Rot. Bonds8

About 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine

5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine (PubChem CID 164681831) has the molecular formula C21H25ClN4 and a molecular weight of 368.91 g/mol. Its IUPAC name is 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine.

Molecular Properties

Compound Name5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine
PubChem CID164681831
Molecular FormulaC21H25ClN4
Molecular Weight368.91 g/mol
Exact Mass368.18
IUPAC Name5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine
SMILESCCCN(CCC)c1c(Cc2ccccc2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN4/c1-3-13-25(14-4-2)21-20(15-17-9-6-5-7-10-17)23-24-26(21)19-12-8-11-18(22)16-19/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyZYSSDRAELUXMBP-UHFFFAOYSA-N
XLogP5.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-3-(3-methylphenyl)-N,N-dipropyltriazol-4-amine
CID 164681820
5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine
CID 164681834
3-phenyl-N,N-dipropyl-5-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-amine
CID 164681841
5-benzyl-3-(2-methylphenyl)-N,N-dipropyltriazol-4-amine
CID 164681821
5-benzyl-N-methyl-N,3-diphenyltriazol-4-amine
CID 155672832
3-(3-chlorophenyl)-5-ethyltriazole-4-carbaldehyde
CID 105497106
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
N-[(3-chlorophenyl)methyl]-N-methyl-1-phenyltetrazol-5-amine
CID 9195387
N-(2-chloroethyl)-1-phenyl-N-propyltetrazol-5-amine
CID 55184250
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947
3-benzyl-1-(3-chlorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587639
N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671189

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine?
The IUPAC name of 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine (CID 164681831) is 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine.
What is the SMILES notation for 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine?
The canonical SMILES for 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine is CCCN(CCC)c1c(Cc2ccccc2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine?
The InChIKey is ZYSSDRAELUXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4/c1-3-13-25(14-4-2)21-20(15-17-9-6-5-7-10-17)23-24-26(21)19-12-8-11-18(22)16-19/h5-12,16H,3-4,13-15H2,1-2H3.
What are the key properties of 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine?
5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine has a molecular weight of 368.91 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine is sourced from PubChem (CID 164681831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).