N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C13H22ClN5O — CID 119336701

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ncn[nH]1)C1CC2CCCCC2N1
InChIInChI=1S/C13H21N5O.ClH/c19-13(14-6-5-12-15-8-16-18-12)11-7-9-3-1-2-4-10(9)17-11;/h8-11,17H,1-7H2,(H,14,19)(H,15,16,18);1H
InChIKeyANBUBGAOPCPDRX-UHFFFAOYSA-N
MW299.81 g/mol
LogP0.81
Rot. Bonds4

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119336701) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119336701
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ncn[nH]1)C1CC2CCCCC2N1
InChIInChI=1S/C13H21N5O.ClH/c19-13(14-6-5-12-15-8-16-18-12)11-7-9-3-1-2-4-10(9)17-11;/h8-11,17H,1-7H2,(H,14,19)(H,15,16,18);1H
InChIKeyANBUBGAOPCPDRX-UHFFFAOYSA-N
XLogP0.81
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 80682620
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119891756
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63330423
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293840
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 71980106
4-ethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-2-carboxamide
CID 114429118
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119322806
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119336701) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCCc1ncn[nH]1)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ANBUBGAOPCPDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O.ClH/c19-13(14-6-5-12-15-8-16-18-12)11-7-9-3-1-2-4-10(9)17-11;/h8-11,17H,1-7H2,(H,14,19)(H,15,16,18);1H.
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 299.81 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).