[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid

C21H21N5O5S — CID 118060148

IUPAC[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C21H21N5O5S/c1-13-18(22-20(28)29)26(25-23-13)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(11-12-21)19(27)24-32(2,30)31/h3-10,22H,11-12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyCTBBMRNQPKBZQO-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.44
Rot. Bonds6

About [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid

[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid (PubChem CID 118060148) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid
PubChem CID118060148
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid
SMILESCc1nnn(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C21H21N5O5S/c1-13-18(22-20(28)29)26(25-23-13)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(11-12-21)19(27)24-32(2,30)31/h3-10,22H,11-12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyCTBBMRNQPKBZQO-UHFFFAOYSA-N
XLogP2.44
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid?
The IUPAC name of [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid (CID 118060148) is [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid.
What is the SMILES notation for [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid?
The canonical SMILES for [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid is Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1NC(=O)O.
What is the InChIKey of [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid?
The InChIKey is CTBBMRNQPKBZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-13-18(22-20(28)29)26(25-23-13)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(11-12-21)19(27)24-32(2,30)31/h3-10,22H,11-12H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid?
[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid has a molecular weight of 455.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid is sourced from PubChem (CID 118060148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).