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

C21H25N5O — CID 122455311

IUPAC1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC(C)C)nn2)cc1
InChIInChI=1S/C21H25N5O/c1-15(2)8-9-18-14-26(25-24-18)19-12-10-17(11-13-19)22-21(27)23-20-7-5-4-6-16(20)3/h4-7,10-15H,8-9H2,1-3H3,(H2,22,23,27)
InChIKeyBTALPRLPHPMXKS-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.81
Rot. Bonds6

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

1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 122455311) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
PubChem CID122455311
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC(C)C)nn2)cc1
InChIInChI=1S/C21H25N5O/c1-15(2)8-9-18-14-26(25-24-18)19-12-10-17(11-13-19)22-21(27)23-20-7-5-4-6-16(20)3/h4-7,10-15H,8-9H2,1-3H3,(H2,22,23,27)
InChIKeyBTALPRLPHPMXKS-UHFFFAOYSA-N
XLogP4.81
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (CID 122455311) is 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC(C)C)nn2)cc1.
What is the InChIKey of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is BTALPRLPHPMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15(2)8-9-18-14-26(25-24-18)19-12-10-17(11-13-19)22-21(27)23-20-7-5-4-6-16(20)3/h4-7,10-15H,8-9H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 363.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 122455311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).