4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride

C14H21Cl2N5O — CID 120564502

IUPAC4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCC(N)CCC(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-11(15)2-7-14(20)18-13-5-3-12(4-6-13)8-19-10-16-9-17-19;;/h3-6,9-11H,2,7-8,15H2,1H3,(H,18,20);2*1H
InChIKeyIIJBVIZEFYSKLJ-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.24
Rot. Bonds6

About 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride

4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride (PubChem CID 120564502) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
PubChem CID120564502
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCC(N)CCC(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-11(15)2-7-14(20)18-13-5-3-12(4-6-13)8-19-10-16-9-17-19;;/h3-6,9-11H,2,7-8,15H2,1H3,(H,18,20);2*1H
InChIKeyIIJBVIZEFYSKLJ-UHFFFAOYSA-N
XLogP2.24
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
3-(cyclopropylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 60867982
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]pentanamide
CID 120565116
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825
3-piperidin-4-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 119843495
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride (CID 120564502) is 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride is CC(N)CCC(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl.
What is the InChIKey of 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The InChIKey is IIJBVIZEFYSKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-11(15)2-7-14(20)18-13-5-3-12(4-6-13)8-19-10-16-9-17-19;;/h3-6,9-11H,2,7-8,15H2,1H3,(H,18,20);2*1H.
What are the key properties of 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride is sourced from PubChem (CID 120564502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).