N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C12H13N9O — CID 163307803

IUPACN-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NC1CCc2cn[nH]c2C1)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C12H13N9O/c22-11(10-17-12(20-19-10)21-5-14-15-6-21)16-8-2-1-7-4-13-18-9(7)3-8/h4-6,8H,1-3H2,(H,13,18)(H,16,22)(H,17,19,20)
InChIKeyJAKYBOXTQGYUGP-UHFFFAOYSA-N
MW299.30 g/mol
LogP-0.60
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 163307803) has the molecular formula C12H13N9O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID163307803
Molecular FormulaC12H13N9O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NC1CCc2cn[nH]c2C1)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C12H13N9O/c22-11(10-17-12(20-19-10)21-5-14-15-6-21)16-8-2-1-7-4-13-18-9(7)3-8/h4-6,8H,1-3H2,(H,13,18)(H,16,22)(H,17,19,20)
InChIKeyJAKYBOXTQGYUGP-UHFFFAOYSA-N
XLogP-0.60
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 163307803) is N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is O=C(NC1CCc2cn[nH]c2C1)c1nc(-n2cnnc2)n[nH]1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JAKYBOXTQGYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N9O/c22-11(10-17-12(20-19-10)21-5-14-15-6-21)16-8-2-1-7-4-13-18-9(7)3-8/h4-6,8H,1-3H2,(H,13,18)(H,16,22)(H,17,19,20).
What are the key properties of N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 299.30 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 163307803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).