3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C16H18N6O2S — CID 135718133

IUPAC3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](Sc1nnc(CCC(N)=O)n1C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N6O2S/c1-9(14-18-11-6-4-3-5-10(11)15(24)19-14)25-16-21-20-13(22(16)2)8-7-12(17)23/h3-6,9H,7-8H2,1-2H3,(H2,17,23)(H,18,19,24)/t9-/m0/s1
InChIKeyPJYNNVVXSOLCNW-VIFPVBQESA-N
MW358.43 g/mol
LogP1.32
Rot. Bonds6

About 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 135718133) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID135718133
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](Sc1nnc(CCC(N)=O)n1C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H18N6O2S/c1-9(14-18-11-6-4-3-5-10(11)15(24)19-14)25-16-21-20-13(22(16)2)8-7-12(17)23/h3-6,9H,7-8H2,1-2H3,(H2,17,23)(H,18,19,24)/t9-/m0/s1
InChIKeyPJYNNVVXSOLCNW-VIFPVBQESA-N
XLogP1.32
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
2-[(1R)-1-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136762140
2-[(1S)-1-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136762139
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[[5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135744581
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
N-[2-[4-ethyl-5-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 135477445
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847829
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 135718133) is 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is C[C@H](Sc1nnc(CCC(N)=O)n1C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PJYNNVVXSOLCNW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-9(14-18-11-6-4-3-5-10(11)15(24)19-14)25-16-21-20-13(22(16)2)8-7-12(17)23/h3-6,9H,7-8H2,1-2H3,(H2,17,23)(H,18,19,24)/t9-/m0/s1.
What are the key properties of 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 358.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 135718133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).