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

C21H26N6O — CID 122455253

IUPAC1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN(C)C)nn2)cc1
InChIInChI=1S/C21H26N6O/c1-16-7-4-5-9-20(16)23-21(28)22-17-10-12-19(13-11-17)27-15-18(24-25-27)8-6-14-26(2)3/h4-5,7,9-13,15H,6,8,14H2,1-3H3,(H2,22,23,28)
InChIKeyICUNRVAIRIJOGL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.71
Rot. Bonds7

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

1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 122455253) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
PubChem CID122455253
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN(C)C)nn2)cc1
InChIInChI=1S/C21H26N6O/c1-16-7-4-5-9-20(16)23-21(28)22-17-10-12-19(13-11-17)27-15-18(24-25-27)8-6-14-26(2)3/h4-5,7,9-13,15H,6,8,14H2,1-3H3,(H2,22,23,28)
InChIKeyICUNRVAIRIJOGL-UHFFFAOYSA-N
XLogP3.71
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (CID 122455253) is 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCCN(C)C)nn2)cc1.
What is the InChIKey of 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is ICUNRVAIRIJOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-7-4-5-9-20(16)23-21(28)22-17-10-12-19(13-11-17)27-15-18(24-25-27)8-6-14-26(2)3/h4-5,7,9-13,15H,6,8,14H2,1-3H3,(H2,22,23,28).
What are the key properties of 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 378.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(dimethylamino)propyl]triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 122455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).