N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride

C15H21Cl2N5O — CID 119846811

IUPACN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCNC1
InChIInChI=1S/C15H19N5O.2ClH/c21-15(13-5-6-16-7-13)18-8-12-3-1-2-4-14(12)9-20-11-17-10-19-20;;/h1-4,10-11,13,16H,5-9H2,(H,18,21);2*1H
InChIKeyITMBCRYCQKFLNH-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.40
Rot. Bonds5

About N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride

N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 119846811) has the molecular formula C15H21Cl2N5O and a molecular weight of 358.27 g/mol. Its IUPAC name is N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID119846811
Molecular FormulaC15H21Cl2N5O
Molecular Weight358.27 g/mol
Exact Mass357.11
IUPAC NameN-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCNC1
InChIInChI=1S/C15H19N5O.2ClH/c21-15(13-5-6-16-7-13)18-8-12-3-1-2-4-14(12)9-20-11-17-10-19-20;;/h1-4,10-11,13,16H,5-9H2,(H,18,21);2*1H
InChIKeyITMBCRYCQKFLNH-UHFFFAOYSA-N
XLogP1.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119846737
5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride
CID 120603291
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119836564
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995
N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119679710
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119895713
3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119846731
cis-(1S,2R)-2-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95169645
N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 63006320
N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63005428
N-(2-pyrrolidin-3-ylethyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide;hydrochloride
CID 119537563

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 119846811) is N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccccc1Cn1cncn1)C1CCNC1.
What is the InChIKey of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is ITMBCRYCQKFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.2ClH/c21-15(13-5-6-16-7-13)18-8-12-3-1-2-4-14(12)9-20-11-17-10-19-20;;/h1-4,10-11,13,16H,5-9H2,(H,18,21);2*1H.
What are the key properties of N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 358.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119846811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).