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

C14H21Cl2N5O — CID 119843461

IUPAC2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCCCC(N)C(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-3-13(15)14(20)18-12-6-4-11(5-7-12)8-19-10-16-9-17-19;;/h4-7,9-10,13H,2-3,8,15H2,1H3,(H,18,20);2*1H
InChIKeySJUMKQRQGPZBEF-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.24
Rot. Bonds6

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

2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride (PubChem CID 119843461) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
PubChem CID119843461
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
SMILESCCCC(N)C(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-3-13(15)14(20)18-12-6-4-11(5-7-12)8-19-10-16-9-17-19;;/h4-7,9-10,13H,2-3,8,15H2,1H3,(H,18,20);2*1H
InChIKeySJUMKQRQGPZBEF-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

4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
(2S)-2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]pentanamide
CID 107569254
2-amino-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 60847179
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62832697
3-methyl-2-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 78858162
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
(2R)-2-amino-N-[4-(triazol-2-yl)phenyl]pentanamide
CID 103795568
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride (CID 119843461) is 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride is CCCC(N)C(=O)Nc1ccc(Cn2cncn2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
The InChIKey is SJUMKQRQGPZBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-2-3-13(15)14(20)18-12-6-4-11(5-7-12)8-19-10-16-9-17-19;;/h4-7,9-10,13H,2-3,8,15H2,1H3,(H,18,20);2*1H.
What are the key properties of 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride?
2-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 2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride is sourced from PubChem (CID 119843461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).