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

C19H18N10O2 — CID 132961453

IUPAC3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ncn(C(=O)Nc2ccc(Cc3ccc(NC(=O)n4cnc(N)n4)cc3)cc2)n1
InChIInChI=1S/C19H18N10O2/c20-16-22-10-28(26-16)18(30)24-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)25-19(31)29-11-23-17(21)27-29/h1-8,10-11H,9H2,(H2,20,26)(H2,21,27)(H,24,30)(H,25,31)
InChIKeyDPTJLLMMTUILSW-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.79
Rot. Bonds4

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

3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide (PubChem CID 132961453) has the molecular formula C19H18N10O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide
PubChem CID132961453
Molecular FormulaC19H18N10O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide
SMILESNc1ncn(C(=O)Nc2ccc(Cc3ccc(NC(=O)n4cnc(N)n4)cc3)cc2)n1
InChIInChI=1S/C19H18N10O2/c20-16-22-10-28(26-16)18(30)24-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)25-19(31)29-11-23-17(21)27-29/h1-8,10-11H,9H2,(H2,20,26)(H2,21,27)(H,24,30)(H,25,31)
InChIKeyDPTJLLMMTUILSW-UHFFFAOYSA-N
XLogP1.79
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.79
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-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide (CID 132961453) is 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide is Nc1ncn(C(=O)Nc2ccc(Cc3ccc(NC(=O)n4cnc(N)n4)cc3)cc2)n1.
What is the InChIKey of 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is DPTJLLMMTUILSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N10O2/c20-16-22-10-28(26-16)18(30)24-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)25-19(31)29-11-23-17(21)27-29/h1-8,10-11H,9H2,(H2,20,26)(H2,21,27)(H,24,30)(H,25,31).
What are the key properties of 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide?
3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]phenyl]methyl]phenyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 132961453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).