1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea

C19H21N5O — CID 46354901

IUPAC1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
SMILESCc1ccc(Cc2nc(CCNC(=O)Nc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O/c1-14-7-9-15(10-8-14)13-18-22-17(23-24-18)11-12-20-19(25)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,20,21,25)(H,22,23,24)
InChIKeyBJRCRFCWFQDDHU-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.07
Rot. Bonds6

About 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea

1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea (PubChem CID 46354901) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
PubChem CID46354901
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
SMILESCc1ccc(Cc2nc(CCNC(=O)Nc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O/c1-14-7-9-15(10-8-14)13-18-22-17(23-24-18)11-12-20-19(25)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,20,21,25)(H,22,23,24)
InChIKeyBJRCRFCWFQDDHU-UHFFFAOYSA-N
XLogP3.07
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]urea
CID 46354927
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
CID 53008599
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46354937
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595
N-(4-methoxyphenyl)-2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168785
N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 72888331
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008622
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799
N-[3-[2-(4-methylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108884258
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenyl)acetamide
CID 53168881

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea (CID 46354901) is 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea is Cc1ccc(Cc2nc(CCNC(=O)Nc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
The InChIKey is BJRCRFCWFQDDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-7-9-15(10-8-14)13-18-22-17(23-24-18)11-12-20-19(25)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H2,20,21,25)(H,22,23,24).
What are the key properties of 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea?
1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea has a molecular weight of 335.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 46354901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).