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

C15H21Cl2N5O — CID 119838492

IUPACN-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Cn2cncn2)cc1)C1CCNC1
InChIInChI=1S/C15H19N5O.2ClH/c21-15(14-5-6-16-8-14)18-7-12-1-3-13(4-2-12)9-20-11-17-10-19-20;;/h1-4,10-11,14,16H,5-9H2,(H,18,21);2*1H
InChIKeyIWTHXOIFOBDSMF-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.40
Rot. Bonds5

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

N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 119838492) has the molecular formula C15H21Cl2N5O and a molecular weight of 358.27 g/mol. Its IUPAC name is N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID119838492
Molecular FormulaC15H21Cl2N5O
Molecular Weight358.27 g/mol
Exact Mass357.11
IUPAC NameN-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Cn2cncn2)cc1)C1CCNC1
InChIInChI=1S/C15H19N5O.2ClH/c21-15(14-5-6-16-8-14)18-7-12-1-3-13(4-2-12)9-20-11-17-10-19-20;;/h1-4,10-11,14,16H,5-9H2,(H,18,21);2*1H
InChIKeyIWTHXOIFOBDSMF-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-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119846811
3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119838440
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119845294
4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
CID 63005459
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119853598
N-(pyridin-4-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 56832251
N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119864785
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715
2-(3-chlorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 49159046
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 119838492) is N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccc(Cn2cncn2)cc1)C1CCNC1.
What is the InChIKey of N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is IWTHXOIFOBDSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.2ClH/c21-15(14-5-6-16-8-14)18-7-12-1-3-13(4-2-12)9-20-11-17-10-19-20;;/h1-4,10-11,14,16H,5-9H2,(H,18,21);2*1H.
What are the key properties of N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride?
N-[[4-(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-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119838492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).