2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride

C12H17Cl2N5O — CID 119852264

IUPAC2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
SMILESCC(N)C(=O)Nc1cccc(Cn2cncn2)c1.Cl.Cl
InChIInChI=1S/C12H15N5O.2ClH/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17;;/h2-5,7-9H,6,13H2,1H3,(H,16,18);2*1H
InChIKeyMNEKLRCFESKOMZ-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.46
Rot. Bonds4

About 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride

2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride (PubChem CID 119852264) has the molecular formula C12H17Cl2N5O and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
PubChem CID119852264
Molecular FormulaC12H17Cl2N5O
Molecular Weight318.21 g/mol
Exact Mass317.08
IUPAC Name2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
SMILESCC(N)C(=O)Nc1cccc(Cn2cncn2)c1.Cl.Cl
InChIInChI=1S/C12H15N5O.2ClH/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17;;/h2-5,7-9H,6,13H2,1H3,(H,16,18);2*1H
InChIKeyMNEKLRCFESKOMZ-UHFFFAOYSA-N
XLogP1.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
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CID 107904129
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
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2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
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4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
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N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
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2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
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CID 60934101

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride (CID 119852264) is 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride is CC(N)C(=O)Nc1cccc(Cn2cncn2)c1.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride?
The InChIKey is MNEKLRCFESKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.2ClH/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17;;/h2-5,7-9H,6,13H2,1H3,(H,16,18);2*1H.
What are the key properties of 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride?
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride has a molecular weight of 318.21 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 119852264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).