3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C18H25Cl2N5O — CID 119846731

IUPAC3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C18H23N5O.2ClH/c19-17-13-6-5-12(7-13)16(17)18(24)21-8-14-3-1-2-4-15(14)9-23-11-20-10-22-23;;/h1-4,10-13,16-17H,5-9,19H2,(H,21,24);2*1H
InChIKeyBJFXMLAACZYDGD-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.16
Rot. Bonds5

About 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 119846731) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID119846731
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCc1ccccc1Cn1cncn1
InChIInChI=1S/C18H23N5O.2ClH/c19-17-13-6-5-12(7-13)16(17)18(24)21-8-14-3-1-2-4-15(14)9-23-11-20-10-22-23;;/h1-4,10-13,16-17H,5-9,19H2,(H,21,24);2*1H
InChIKeyBJFXMLAACZYDGD-UHFFFAOYSA-N
XLogP2.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.16
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-[[2-(methylsulfonylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119808554
cis-(1S,2R)-2-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95169645
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119846737
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995
2-(cyclopropylmethylamino)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119846776
1-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119846749
3-amino-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119700360
1-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 35669769
3-amino-N-(quinolin-8-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119868757
3-amino-N-[[2-(benzenesulfonamido)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119745081
3-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119708873

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 119846731) is 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)NCc1ccccc1Cn1cncn1.
What is the InChIKey of 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is BJFXMLAACZYDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c19-17-13-6-5-12(7-13)16(17)18(24)21-8-14-3-1-2-4-15(14)9-23-11-20-10-22-23;;/h1-4,10-13,16-17H,5-9,19H2,(H,21,24);2*1H.
What are the key properties of 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119846731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).