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

C16H23Cl2N5O — CID 119838440

IUPAC3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)NCc2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O.2ClH/c17-15-6-5-14(7-15)16(22)19-8-12-1-3-13(4-2-12)9-21-11-18-10-20-21;;/h1-4,10-11,14-15H,5-9,17H2,(H,19,22);2*1H
InChIKeyPOORAAHWKWZUPA-UHFFFAOYSA-N
MW372.30 g/mol
LogP1.91
Rot. Bonds5

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

3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride (PubChem CID 119838440) has the molecular formula C16H23Cl2N5O and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
PubChem CID119838440
Molecular FormulaC16H23Cl2N5O
Molecular Weight372.30 g/mol
Exact Mass371.13
IUPAC Name3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)NCc2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C16H21N5O.2ClH/c17-15-6-5-14(7-15)16(22)19-8-12-1-3-13(4-2-12)9-21-11-18-10-20-21;;/h1-4,10-11,14-15H,5-9,17H2,(H,19,22);2*1H
InChIKeyPOORAAHWKWZUPA-UHFFFAOYSA-N
XLogP1.91
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119843462
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
3-amino-N-[(1-benzylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119728085
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
3-amino-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119861390
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
3-amino-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119838606
3-amino-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119716914
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride (CID 119838440) is 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(C(=O)NCc2ccc(Cn3cncn3)cc2)C1.
What is the InChIKey of 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride?
The InChIKey is POORAAHWKWZUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.2ClH/c17-15-6-5-14(7-15)16(22)19-8-12-1-3-13(4-2-12)9-21-11-18-10-20-21;;/h1-4,10-11,14-15H,5-9,17H2,(H,19,22);2*1H.
What are the key properties of 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride?
3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride has a molecular weight of 372.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119838440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).