N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide

C16H19N5O — CID 120566495

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3C4CCCC43)cc2)n[nH]1
InChIInChI=1S/C16H19N5O/c17-8-13-19-15(21-20-13)9-4-6-10(7-5-9)18-16(22)14-11-2-1-3-12(11)14/h4-7,11-12,14H,1-3,8,17H2,(H,18,22)(H,19,20,21)
InChIKeyBIAMJQRFWTVMFC-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.91
Rot. Bonds4

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 120566495) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID120566495
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3C4CCCC43)cc2)n[nH]1
InChIInChI=1S/C16H19N5O/c17-8-13-19-15(21-20-13)9-4-6-10(7-5-9)18-16(22)14-11-2-1-3-12(11)14/h4-7,11-12,14H,1-3,8,17H2,(H,18,22)(H,19,20,21)
InChIKeyBIAMJQRFWTVMFC-UHFFFAOYSA-N
XLogP1.91
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 120566735
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122081209
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
CID 120567004
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide (CID 120566495) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide is NCc1nc(-c2ccc(NC(=O)C3C4CCCC43)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is BIAMJQRFWTVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c17-8-13-19-15(21-20-13)9-4-6-10(7-5-9)18-16(22)14-11-2-1-3-12(11)14/h4-7,11-12,14H,1-3,8,17H2,(H,18,22)(H,19,20,21).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 120566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).