1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea

C32H31N5O3 — CID 175069677

IUPAC1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1ccc(C(C)c2nnc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N5O3/c1-22(24-14-18-28(39-2)19-15-24)30-35-36-31(37(30)21-23-8-5-4-6-9-23)25-12-16-26(17-13-25)33-32(38)34-27-10-7-11-29(20-27)40-3/h4-20,22H,21H2,1-3H3,(H2,33,34,38)
InChIKeyMZDKZRCZXTWRDO-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.81
Rot. Bonds9

About 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea

1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 175069677) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
PubChem CID175069677
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1ccc(C(C)c2nnc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N5O3/c1-22(24-14-18-28(39-2)19-15-24)30-35-36-31(37(30)21-23-8-5-4-6-9-23)25-12-16-26(17-13-25)33-32(38)34-27-10-7-11-29(20-27)40-3/h4-20,22H,21H2,1-3H3,(H2,33,34,38)
InChIKeyMZDKZRCZXTWRDO-UHFFFAOYSA-N
XLogP6.81
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7625556
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide
CID 118940443
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 39891220
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
1-(3-methoxyphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 46286976
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea (CID 175069677) is 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea is COc1ccc(C(C)c2nnc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is MZDKZRCZXTWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-22(24-14-18-28(39-2)19-15-24)30-35-36-31(37(30)21-23-8-5-4-6-9-23)25-12-16-26(17-13-25)33-32(38)34-27-10-7-11-29(20-27)40-3/h4-20,22H,21H2,1-3H3,(H2,33,34,38).
What are the key properties of 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea?
1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 533.63 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzyl-5-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 175069677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).