7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C23H23ClN6O2S — CID 135760711

IUPAC7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCc1cccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H23ClN6O2S/c1-2-15-4-3-5-17(12-15)30-22(29-8-10-32-11-9-29)27-28-23(30)33-14-20-25-19-13-16(24)6-7-18(19)21(31)26-20/h3-7,12-13H,2,8-11,14H2,1H3,(H,25,26,31)
InChIKeyQWKHGTICFYHWLV-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.85
Rot. Bonds6

About 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135760711) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135760711
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCCc1cccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2N2CCOCC2)c1
InChIInChI=1S/C23H23ClN6O2S/c1-2-15-4-3-5-17(12-15)30-22(29-8-10-32-11-9-29)27-28-23(30)33-14-20-25-19-13-16(24)6-7-18(19)21(31)26-20/h3-7,12-13H,2,8-11,14H2,1H3,(H,25,26,31)
InChIKeyQWKHGTICFYHWLV-UHFFFAOYSA-N
XLogP3.85
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135760711) is 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is CCc1cccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2N2CCOCC2)c1.
What is the InChIKey of 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is QWKHGTICFYHWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-2-15-4-3-5-17(12-15)30-22(29-8-10-32-11-9-29)27-28-23(30)33-14-20-25-19-13-16(24)6-7-18(19)21(31)26-20/h3-7,12-13H,2,8-11,14H2,1H3,(H,25,26,31).
What are the key properties of 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 483.00 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135760711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).