2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

C26H30N4O5S — CID 10029332

IUPAC2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SC(CC)C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O5S/c1-4-6-11-22-28-29-26(36-21(5-2)25(34)35-3)30(22)16-17-12-14-18(15-13-17)27-23(31)19-9-7-8-10-20(19)24(32)33/h7-10,12-15,21H,4-6,11,16H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyFUXZSZQXHFUGRP-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.66
Rot. Bonds12

About 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10029332) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10029332
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SC(CC)C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N4O5S/c1-4-6-11-22-28-29-26(36-21(5-2)25(34)35-3)30(22)16-17-12-14-18(15-13-17)27-23(31)19-9-7-8-10-20(19)24(32)33/h7-10,12-15,21H,4-6,11,16H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyFUXZSZQXHFUGRP-UHFFFAOYSA-N
XLogP4.66
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10029332) is 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SC(CC)C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is FUXZSZQXHFUGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-4-6-11-22-28-29-26(36-21(5-2)25(34)35-3)30(22)16-17-12-14-18(15-13-17)27-23(31)19-9-7-8-10-20(19)24(32)33/h7-10,12-15,21H,4-6,11,16H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 510.62 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-(1-methoxy-1-oxobutan-2-yl)sulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10029332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).