2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

C18H15ClN6S — CID 27920346

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCc1ccc(-n2cnnc2SCc2nc(N)c3ccccc3n2)cc1Cl
InChIInChI=1S/C18H15ClN6S/c1-11-6-7-12(8-14(11)19)25-10-21-24-18(25)26-9-16-22-15-5-3-2-4-13(15)17(20)23-16/h2-8,10H,9H2,1H3,(H2,20,22,23)
InChIKeyYQRISUKGFGMSMG-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.05
Rot. Bonds4

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (PubChem CID 27920346) has the molecular formula C18H15ClN6S and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
PubChem CID27920346
Molecular FormulaC18H15ClN6S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCc1ccc(-n2cnnc2SCc2nc(N)c3ccccc3n2)cc1Cl
InChIInChI=1S/C18H15ClN6S/c1-11-6-7-12(8-14(11)19)25-10-21-24-18(25)26-9-16-22-15-5-3-2-4-13(15)17(20)23-16/h2-8,10H,9H2,1H3,(H2,20,22,23)
InChIKeyYQRISUKGFGMSMG-UHFFFAOYSA-N
XLogP4.05
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine with MolForge

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Related Compounds

5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-ethyl-1,2,4-oxadiazole
CID 46528733
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 17466158
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55401674
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78832437
2-[(1S)-1-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136865749
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24667355
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24669680
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (CID 27920346) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is Cc1ccc(-n2cnnc2SCc2nc(N)c3ccccc3n2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The InChIKey is YQRISUKGFGMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S/c1-11-6-7-12(8-14(11)19)25-10-21-24-18(25)26-9-16-22-15-5-3-2-4-13(15)17(20)23-16/h2-8,10H,9H2,1H3,(H2,20,22,23).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine has a molecular weight of 382.88 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 27920346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).