1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea

C16H16N6O — CID 121198151

IUPAC1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C16H16N6O/c1-12-4-6-13(7-5-12)19-16(23)18-9-14-11-22(21-20-14)15-3-2-8-17-10-15/h2-8,10-11H,9H2,1H3,(H2,18,19,23)
InChIKeyLVVZSCKIVCKERI-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea

1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (PubChem CID 121198151) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
PubChem CID121198151
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C16H16N6O/c1-12-4-6-13(7-5-12)19-16(23)18-9-14-11-22(21-20-14)15-3-2-8-17-10-15/h2-8,10-11H,9H2,1H3,(H2,18,19,23)
InChIKeyLVVZSCKIVCKERI-UHFFFAOYSA-N
XLogP2.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (CID 121198151) is 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is Cc1ccc(NC(=O)NCc2cn(-c3cccnc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The InChIKey is LVVZSCKIVCKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-12-4-6-13(7-5-12)19-16(23)18-9-14-11-22(21-20-14)15-3-2-8-17-10-15/h2-8,10-11H,9H2,1H3,(H2,18,19,23).
What are the key properties of 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea has a molecular weight of 308.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 121198151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).