1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

C19H14ClN5O2S — CID 7119013

IUPAC1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnc3c(SCC(=O)c4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C19H14ClN5O2S/c1-27-15-8-6-14(7-9-15)25-18-17(23-24-25)19(22-11-21-18)28-10-16(26)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3
InChIKeyAPFAYIQXPMRXRN-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (PubChem CID 7119013) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
PubChem CID7119013
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnc3c(SCC(=O)c4ccc(Cl)cc4)ncnc32)cc1
InChIInChI=1S/C19H14ClN5O2S/c1-27-15-8-6-14(7-9-15)25-18-17(23-24-25)19(22-11-21-18)28-10-16(26)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3
InChIKeyAPFAYIQXPMRXRN-UHFFFAOYSA-N
XLogP3.85
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7163511
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554486
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone (CID 7119013) is 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is COc1ccc(-n2nnc3c(SCC(=O)c4ccc(Cl)cc4)ncnc32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
The InChIKey is APFAYIQXPMRXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c1-27-15-8-6-14(7-9-15)25-18-17(23-24-25)19(22-11-21-18)28-10-16(26)12-2-4-13(20)5-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone has a molecular weight of 411.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone is sourced from PubChem (CID 7119013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).