(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H15ClN4O2S — CID 137237549

IUPAC(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@@H]2c1ccco1
InChIInChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20(27)18-15-4-1-2-5-16(15)23-19(26(18)25-21)17-6-3-11-28-17/h1-11,19H,12H2,(H,24,25,27)/t19-/m0/s1
InChIKeyFBVPTNBZNTYCGH-IBGZPJMESA-N
MW422.90 g/mol
LogP3.01
Rot. Bonds3

About (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237549) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237549
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@@H]2c1ccco1
InChIInChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20(27)18-15-4-1-2-5-16(15)23-19(26(18)25-21)17-6-3-11-28-17/h1-11,19H,12H2,(H,24,25,27)/t19-/m0/s1
InChIKeyFBVPTNBZNTYCGH-IBGZPJMESA-N
XLogP3.01
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237549) is (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccc(Cl)cc2)=NN2C1=c1ccccc1=N[C@@H]2c1ccco1.
What is the InChIKey of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FBVPTNBZNTYCGH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-14-9-7-13(8-10-14)12-29-21-24-20(27)18-15-4-1-2-5-16(15)23-19(26(18)25-21)17-6-3-11-28-17/h1-11,19H,12H2,(H,24,25,27)/t19-/m0/s1.
What are the key properties of (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 422.90 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).