2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole

C18H14N4OS — CID 52673975

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole
SMILESc1ccc(-n2nc(Sc3nc4ccccc4o3)nc2C2CC2)cc1
InChIInChI=1S/C18H14N4OS/c1-2-6-13(7-3-1)22-16(12-10-11-12)20-17(21-22)24-18-19-14-8-4-5-9-15(14)23-18/h1-9,12H,10-11H2
InChIKeyXNUQHWGEPVAQHY-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.44
Rot. Bonds4

About 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole (PubChem CID 52673975) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole
PubChem CID52673975
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole
SMILESc1ccc(-n2nc(Sc3nc4ccccc4o3)nc2C2CC2)cc1
InChIInChI=1S/C18H14N4OS/c1-2-6-13(7-3-1)22-16(12-10-11-12)20-17(21-22)24-18-19-14-8-4-5-9-15(14)23-18/h1-9,12H,10-11H2
InChIKeyXNUQHWGEPVAQHY-UHFFFAOYSA-N
XLogP4.44
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133425859
5-cyclopropyl-3-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-1-phenyl-1,2,4-triazole
CID 133425867
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133416284
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
CID 126829819
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole
CID 7420557
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135843446
3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870378
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
5-cyclopropyl-3-(3-methylsulfonyl-2-nitrophenyl)sulfanyl-1-phenyl-1,2,4-triazole
CID 133393146
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole (CID 52673975) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole is c1ccc(-n2nc(Sc3nc4ccccc4o3)nc2C2CC2)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole?
The InChIKey is XNUQHWGEPVAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-2-6-13(7-3-1)22-16(12-10-11-12)20-17(21-22)24-18-19-14-8-4-5-9-15(14)23-18/h1-9,12H,10-11H2.
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole has a molecular weight of 334.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 52673975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).