3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide

C12H12N10O2 — CID 132961452

IUPAC3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ncn(C(=O)Nc2ccc(NC(=O)n3cnc(N)n3)cc2)n1
InChIInChI=1S/C12H12N10O2/c13-9-15-5-21(19-9)11(23)17-7-1-2-8(4-3-7)18-12(24)22-6-16-10(14)20-22/h1-6H,(H2,13,19)(H2,14,20)(H,17,23)(H,18,24)
InChIKeyXNZRMNZGMWELJT-UHFFFAOYSA-N
MW328.30 g/mol
LogP0.19
Rot. Bonds2

About 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide

3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide (PubChem CID 132961452) has the molecular formula C12H12N10O2 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide
PubChem CID132961452
Molecular FormulaC12H12N10O2
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ncn(C(=O)Nc2ccc(NC(=O)n3cnc(N)n3)cc2)n1
InChIInChI=1S/C12H12N10O2/c13-9-15-5-21(19-9)11(23)17-7-1-2-8(4-3-7)18-12(24)22-6-16-10(14)20-22/h1-6H,(H2,13,19)(H2,14,20)(H,17,23)(H,18,24)
InChIKeyXNZRMNZGMWELJT-UHFFFAOYSA-N
XLogP0.19
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide (CID 132961452) is 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide is Nc1ncn(C(=O)Nc2ccc(NC(=O)n3cnc(N)n3)cc2)n1.
What is the InChIKey of 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is XNZRMNZGMWELJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N10O2/c13-9-15-5-21(19-9)11(23)17-7-1-2-8(4-3-7)18-12(24)22-6-16-10(14)20-22/h1-6H,(H2,13,19)(H2,14,20)(H,17,23)(H,18,24).
What are the key properties of 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide?
3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 328.30 g/mol, XLogP of 0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 132961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).