(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C14H14N6O — CID 62792111

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C14H14N6O/c15-14-17-12(18-19-14)13(21)20-6-5-11-9(7-20)8-3-1-2-4-10(8)16-11/h1-4,16H,5-7H2,(H3,15,17,18,19)
InChIKeyTZVRUVIJUOOHKE-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.07
Rot. Bonds1

About (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 62792111) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID62792111
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C14H14N6O/c15-14-17-12(18-19-14)13(21)20-6-5-11-9(7-20)8-3-1-2-4-10(8)16-11/h1-4,16H,5-7H2,(H3,15,17,18,19)
InChIKeyTZVRUVIJUOOHKE-UHFFFAOYSA-N
XLogP1.07
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62806978
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18209057
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 62792111) is (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Nc1n[nH]c(C(=O)N2CCc3[nH]c4ccccc4c3C2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is TZVRUVIJUOOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c15-14-17-12(18-19-14)13(21)20-6-5-11-9(7-20)8-3-1-2-4-10(8)16-11/h1-4,16H,5-7H2,(H3,15,17,18,19).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 282.31 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 62792111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).