4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole

C17H19N5OS — CID 51083350

IUPAC4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1COc1ccc(CSc2nncn2C2CC2)cc1
InChIInChI=1S/C17H19N5OS/c1-21-9-8-18-16(21)10-23-15-6-2-13(3-7-15)11-24-17-20-19-12-22(17)14-4-5-14/h2-3,6-9,12,14H,4-5,10-11H2,1H3
InChIKeyFCCPVOFUVFKBDW-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.22
Rot. Bonds7

About 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole

4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 51083350) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID51083350
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1COc1ccc(CSc2nncn2C2CC2)cc1
InChIInChI=1S/C17H19N5OS/c1-21-9-8-18-16(21)10-23-15-6-2-13(3-7-15)11-24-17-20-19-12-22(17)14-4-5-14/h2-3,6-9,12,14H,4-5,10-11H2,1H3
InChIKeyFCCPVOFUVFKBDW-UHFFFAOYSA-N
XLogP3.22
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole (CID 51083350) is 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole is Cn1ccnc1COc1ccc(CSc2nncn2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is FCCPVOFUVFKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-21-9-8-18-16(21)10-23-15-6-2-13(3-7-15)11-24-17-20-19-12-22(17)14-4-5-14/h2-3,6-9,12,14H,4-5,10-11H2,1H3.
What are the key properties of 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole?
4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 51083350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).