[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid

C10H10N4O2 — CID 155169585

IUPAC[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C10H10N4O2/c15-10(16)11-5-7-2-1-3-8(4-7)9-12-6-13-14-9/h1-4,6,11H,5H2,(H,15,16)(H,12,13,14)
InChIKeyHSDVSEPPJKRIAA-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.24
Rot. Bonds3

About [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid

[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid (PubChem CID 155169585) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid
PubChem CID155169585
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C10H10N4O2/c15-10(16)11-5-7-2-1-3-8(4-7)9-12-6-13-14-9/h1-4,6,11H,5H2,(H,15,16)(H,12,13,14)
InChIKeyHSDVSEPPJKRIAA-UHFFFAOYSA-N
XLogP1.24
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid?
The IUPAC name of [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid (CID 155169585) is [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid?
The canonical SMILES for [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid?
The InChIKey is HSDVSEPPJKRIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c15-10(16)11-5-7-2-1-3-8(4-7)9-12-6-13-14-9/h1-4,6,11H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid?
[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid has a molecular weight of 218.22 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 155169585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).