2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile

C24H21FN6O2S — CID 4968420

IUPAC2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C24H21FN6O2S/c25-17-9-7-16(8-10-17)22-28-29-24(31(22)14-18-4-3-13-33-18)34-15-21-27-20-6-2-1-5-19(20)23(32)30(21)12-11-26/h1-2,5-10,18H,3-4,12-15H2
InChIKeyBEFHOXYYBVBGDF-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.79
Rot. Bonds7

About 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile

2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile (PubChem CID 4968420) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
PubChem CID4968420
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
SMILESN#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C24H21FN6O2S/c25-17-9-7-16(8-10-17)22-28-29-24(31(22)14-18-4-3-13-33-18)34-15-21-27-20-6-2-1-5-19(20)23(32)30(21)12-11-26/h1-2,5-10,18H,3-4,12-15H2
InChIKeyBEFHOXYYBVBGDF-UHFFFAOYSA-N
XLogP3.79
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile (CID 4968420) is 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile is N#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
The InChIKey is BEFHOXYYBVBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c25-17-9-7-16(8-10-17)22-28-29-24(31(22)14-18-4-3-13-33-18)34-15-21-27-20-6-2-1-5-19(20)23(32)30(21)12-11-26/h1-2,5-10,18H,3-4,12-15H2.
What are the key properties of 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile?
2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile has a molecular weight of 476.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile is sourced from PubChem (CID 4968420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).