2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate

C23H27N5O3 — CID 122455323

IUPAC2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOC(=O)CC(C)C)nn2)cc1
InChIInChI=1S/C23H27N5O3/c1-16(2)14-22(29)31-13-12-19-15-28(27-26-19)20-10-8-18(9-11-20)24-23(30)25-21-7-5-4-6-17(21)3/h4-11,15-16H,12-14H2,1-3H3,(H2,24,25,30)
InChIKeyURVFKODAMUKROK-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.35
Rot. Bonds8

About 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate

2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate (PubChem CID 122455323) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
PubChem CID122455323
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOC(=O)CC(C)C)nn2)cc1
InChIInChI=1S/C23H27N5O3/c1-16(2)14-22(29)31-13-12-19-15-28(27-26-19)20-10-8-18(9-11-20)24-23(30)25-21-7-5-4-6-17(21)3/h4-11,15-16H,12-14H2,1-3H3,(H2,24,25,30)
InChIKeyURVFKODAMUKROK-UHFFFAOYSA-N
XLogP4.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The IUPAC name of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate (CID 122455323) is 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCOC(=O)CC(C)C)nn2)cc1.
What is the InChIKey of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
The InChIKey is URVFKODAMUKROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16(2)14-22(29)31-13-12-19-15-28(27-26-19)20-10-8-18(9-11-20)24-23(30)25-21-7-5-4-6-17(21)3/h4-11,15-16H,12-14H2,1-3H3,(H2,24,25,30).
What are the key properties of 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate?
2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate has a molecular weight of 421.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-methylphenyl)carbamoylamino]phenyl]triazol-4-yl]ethyl 3-methylbutanoate is sourced from PubChem (CID 122455323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).