N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine

C23H29ClN4 — CID 124826431

IUPACN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C23H29ClN4/c1-2-3-4-5-9-15-25-17-22-23(20-12-7-6-8-13-20)27-28(26-22)18-19-11-10-14-21(24)16-19/h6-8,10-14,16,25H,2-5,9,15,17-18H2,1H3
InChIKeyXSSHBKQYXHGVNR-UHFFFAOYSA-N
MW396.97 g/mol
LogP5.71
Rot. Bonds11

About N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine

N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine (PubChem CID 124826431) has the molecular formula C23H29ClN4 and a molecular weight of 396.97 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
PubChem CID124826431
Molecular FormulaC23H29ClN4
Molecular Weight396.97 g/mol
Exact Mass396.21
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1
InChIInChI=1S/C23H29ClN4/c1-2-3-4-5-9-15-25-17-22-23(20-12-7-6-8-13-20)27-28(26-22)18-19-11-10-14-21(24)16-19/h6-8,10-14,16,25H,2-5,9,15,17-18H2,1H3
InChIKeyXSSHBKQYXHGVNR-UHFFFAOYSA-N
XLogP5.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
N-[(5-phenyl-2-propyltriazol-4-yl)methyl]hexan-1-amine
CID 119027529
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
(2S)-2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821510
(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124824014
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
2-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 124821107

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine (CID 124826431) is N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine is CCCCCCCNCc1nn(Cc2cccc(Cl)c2)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine?
The InChIKey is XSSHBKQYXHGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4/c1-2-3-4-5-9-15-25-17-22-23(20-12-7-6-8-13-20)27-28(26-22)18-19-11-10-14-21(24)16-19/h6-8,10-14,16,25H,2-5,9,15,17-18H2,1H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine?
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine has a molecular weight of 396.97 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine is sourced from PubChem (CID 124826431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).