4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline

C21H12Cl2N6S — CID 24661854

IUPAC4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
SMILESClc1ccc(-n2c(Sc3ncnc4ccccc34)nnc2-c2cccnc2)cc1Cl
InChIInChI=1S/C21H12Cl2N6S/c22-16-8-7-14(10-17(16)23)29-19(13-4-3-9-24-11-13)27-28-21(29)30-20-15-5-1-2-6-18(15)25-12-26-20/h1-12H
InChIKeyBWDOGVAAOAZCTA-UHFFFAOYSA-N
MW451.34 g/mol
LogP5.73
Rot. Bonds4

About 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline

4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline (PubChem CID 24661854) has the molecular formula C21H12Cl2N6S and a molecular weight of 451.34 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
PubChem CID24661854
Molecular FormulaC21H12Cl2N6S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
SMILESClc1ccc(-n2c(Sc3ncnc4ccccc34)nnc2-c2cccnc2)cc1Cl
InChIInChI=1S/C21H12Cl2N6S/c22-16-8-7-14(10-17(16)23)29-19(13-4-3-9-24-11-13)27-28-21(29)30-20-15-5-1-2-6-18(15)25-12-26-20/h1-12H
InChIKeyBWDOGVAAOAZCTA-UHFFFAOYSA-N
XLogP5.73
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline (CID 24661854) is 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline is Clc1ccc(-n2c(Sc3ncnc4ccccc34)nnc2-c2cccnc2)cc1Cl.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
The InChIKey is BWDOGVAAOAZCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N6S/c22-16-8-7-14(10-17(16)23)29-19(13-4-3-9-24-11-13)27-28-21(29)30-20-15-5-1-2-6-18(15)25-12-26-20/h1-12H.
What are the key properties of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline?
4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline has a molecular weight of 451.34 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline is sourced from PubChem (CID 24661854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).