6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one

C16H18N4O4S — CID 167849346

IUPAC6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1nnc(CS(=O)(=O)Cc2ccc3c(c2)oc(=O)n3C)n1C1CC1
InChIInChI=1S/C16H18N4O4S/c1-10-17-18-15(20(10)12-4-5-12)9-25(22,23)8-11-3-6-13-14(7-11)24-16(21)19(13)2/h3,6-7,12H,4-5,8-9H2,1-2H3
InChIKeyIKCOTQNJLMKCML-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.48
Rot. Bonds5

About 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 167849346) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID167849346
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1nnc(CS(=O)(=O)Cc2ccc3c(c2)oc(=O)n3C)n1C1CC1
InChIInChI=1S/C16H18N4O4S/c1-10-17-18-15(20(10)12-4-5-12)9-25(22,23)8-11-3-6-13-14(7-11)24-16(21)19(13)2/h3,6-7,12H,4-5,8-9H2,1-2H3
InChIKeyIKCOTQNJLMKCML-UHFFFAOYSA-N
XLogP1.48
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one (CID 167849346) is 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one is Cc1nnc(CS(=O)(=O)Cc2ccc3c(c2)oc(=O)n3C)n1C1CC1.
What is the InChIKey of 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IKCOTQNJLMKCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10-17-18-15(20(10)12-4-5-12)9-25(22,23)8-11-3-6-13-14(7-11)24-16(21)19(13)2/h3,6-7,12H,4-5,8-9H2,1-2H3.
What are the key properties of 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 362.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 167849346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).