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

C9H8N4O2 — CID 66927702

IUPAC[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H8N4O2/c14-9(15)12-7-1-3-8(4-2-7)13-6-10-5-11-13/h1-6,12H,(H,14,15)
InChIKeyKKPHORZOUKDFJJ-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.36
Rot. Bonds2

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

[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid (PubChem CID 66927702) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
PubChem CID66927702
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H8N4O2/c14-9(15)12-7-1-3-8(4-2-7)13-6-10-5-11-13/h1-6,12H,(H,14,15)
InChIKeyKKPHORZOUKDFJJ-UHFFFAOYSA-N
XLogP1.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The IUPAC name of [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid (CID 66927702) is [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid.
What is the SMILES notation for [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The canonical SMILES for [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid is O=C(O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
The InChIKey is KKPHORZOUKDFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-9(15)12-7-1-3-8(4-2-7)13-6-10-5-11-13/h1-6,12H,(H,14,15).
What are the key properties of [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid?
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid has a molecular weight of 204.19 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-1-yl)phenyl]carbamic acid is sourced from PubChem (CID 66927702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).