N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide

C21H21N5OS — CID 46683933

IUPACN-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(C)nn12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N5OS/c1-3-18(20(27)22-13-15-9-5-4-6-10-15)28-21-24-17-12-8-7-11-16(17)19-23-14(2)25-26(19)21/h4-12,18H,3,13H2,1-2H3,(H,22,27)
InChIKeyAYKYNRYPJHMWLC-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.77
Rot. Bonds6

About N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide

N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide (PubChem CID 46683933) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
PubChem CID46683933
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(C)nn12)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21N5OS/c1-3-18(20(27)22-13-15-9-5-4-6-10-15)28-21-24-17-12-8-7-11-16(17)19-23-14(2)25-26(19)21/h4-12,18H,3,13H2,1-2H3,(H,22,27)
InChIKeyAYKYNRYPJHMWLC-UHFFFAOYSA-N
XLogP3.77
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 3502941
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 75834916
N,N-diethyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 134038533
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-cycloheptyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 42886947
N-benzyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylbutanamide
CID 75868884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 46369725
N-benzyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylbutanamide
CID 46567831
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
N-(3,3-dimethylbutyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 87019247

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide (CID 46683933) is N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide is CCC(Sc1nc2ccccc2c2nc(C)nn12)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The InChIKey is AYKYNRYPJHMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-18(20(27)22-13-15-9-5-4-6-10-15)28-21-24-17-12-8-7-11-16(17)19-23-14(2)25-26(19)21/h4-12,18H,3,13H2,1-2H3,(H,22,27).
What are the key properties of N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide has a molecular weight of 391.50 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide is sourced from PubChem (CID 46683933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).