1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea

C17H17N5O2 — CID 122455310

IUPAC1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C17H17N5O2/c1-12-4-2-3-5-16(12)19-17(24)18-13-6-8-15(9-7-13)22-10-14(11-23)20-21-22/h2-10,23H,11H2,1H3,(H2,18,19,24)
InChIKeyNYVMHRNWFAOBER-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.71
Rot. Bonds4

About 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea

1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 122455310) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
PubChem CID122455310
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C17H17N5O2/c1-12-4-2-3-5-16(12)19-17(24)18-13-6-8-15(9-7-13)22-10-14(11-23)20-21-22/h2-10,23H,11H2,1H3,(H2,18,19,24)
InChIKeyNYVMHRNWFAOBER-UHFFFAOYSA-N
XLogP2.71
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (CID 122455310) is 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CO)nn2)cc1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is NYVMHRNWFAOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-4-2-3-5-16(12)19-17(24)18-13-6-8-15(9-7-13)22-10-14(11-23)20-21-22/h2-10,23H,11H2,1H3,(H2,18,19,24).
What are the key properties of 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 323.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 122455310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).