2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole

C18H13N5OS — CID 17454842

IUPAC2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4o3)n2n1
InChIInChI=1S/C18H13N5OS/c1-11-19-17-12-6-2-3-7-13(12)21-18(23(17)22-11)25-10-16-20-14-8-4-5-9-15(14)24-16/h2-9H,10H2,1H3
InChIKeyCNQSQTNBHKLGAA-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole

2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 17454842) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID17454842
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4o3)n2n1
InChIInChI=1S/C18H13N5OS/c1-11-19-17-12-6-2-3-7-13(12)21-18(23(17)22-11)25-10-16-20-14-8-4-5-9-15(14)24-16/h2-9H,10H2,1H3
InChIKeyCNQSQTNBHKLGAA-UHFFFAOYSA-N
XLogP4.02
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole (CID 17454842) is 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole is Cc1nc2c3ccccc3nc(SCc3nc4ccccc4o3)n2n1.
What is the InChIKey of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is CNQSQTNBHKLGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-11-19-17-12-6-2-3-7-13(12)21-18(23(17)22-11)25-10-16-20-14-8-4-5-9-15(14)24-16/h2-9H,10H2,1H3.
What are the key properties of 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 347.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 17454842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).