[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid

C17H14N8O2 — CID 67777082

IUPAC[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
SMILESO=C(O)N(Nc1ccc(-n2cncn2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H14N8O2/c26-17(27)25(16-7-5-15(6-8-16)24-12-19-10-21-24)22-13-1-3-14(4-2-13)23-11-18-9-20-23/h1-12,22H,(H,26,27)
InChIKeyXDLQVWLDBRNPOV-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.36
Rot. Bonds5

About [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid

[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid (PubChem CID 67777082) has the molecular formula C17H14N8O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
PubChem CID67777082
Molecular FormulaC17H14N8O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
SMILESO=C(O)N(Nc1ccc(-n2cncn2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H14N8O2/c26-17(27)25(16-7-5-15(6-8-16)24-12-19-10-21-24)22-13-1-3-14(4-2-13)23-11-18-9-20-23/h1-12,22H,(H,26,27)
InChIKeyXDLQVWLDBRNPOV-UHFFFAOYSA-N
XLogP2.36
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
2-hydroxy-2-[4-(1,2,4-triazol-1-yl)phenyl]acetic acid
CID 117311806
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 60927071
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 61102206
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The IUPAC name of [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid (CID 67777082) is [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid.
What is the SMILES notation for [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The canonical SMILES for [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid is O=C(O)N(Nc1ccc(-n2cncn2)cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The InChIKey is XDLQVWLDBRNPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O2/c26-17(27)25(16-7-5-15(6-8-16)24-12-19-10-21-24)22-13-1-3-14(4-2-13)23-11-18-9-20-23/h1-12,22H,(H,26,27).
What are the key properties of [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid has a molecular weight of 362.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid is sourced from PubChem (CID 67777082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).