N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine

C16H18N6O2S — CID 119049577

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine
SMILESCc1nnc(CNc2ncnc3ccc(S(C)(=O)=O)cc23)n1C1CC1
InChIInChI=1S/C16H18N6O2S/c1-10-20-21-15(22(10)11-3-4-11)8-17-16-13-7-12(25(2,23)24)5-6-14(13)18-9-19-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyJICJXEGAFNFILT-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.88
Rot. Bonds5

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine (PubChem CID 119049577) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine
PubChem CID119049577
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine
SMILESCc1nnc(CNc2ncnc3ccc(S(C)(=O)=O)cc23)n1C1CC1
InChIInChI=1S/C16H18N6O2S/c1-10-20-21-15(22(10)11-3-4-11)8-17-16-13-7-12(25(2,23)24)5-6-14(13)18-9-19-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyJICJXEGAFNFILT-UHFFFAOYSA-N
XLogP1.88
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine (CID 119049577) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine is Cc1nnc(CNc2ncnc3ccc(S(C)(=O)=O)cc23)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine?
The InChIKey is JICJXEGAFNFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-20-21-15(22(10)11-3-4-11)8-17-16-13-7-12(25(2,23)24)5-6-14(13)18-9-19-16/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18,19).
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine has a molecular weight of 358.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfonylquinazolin-4-amine is sourced from PubChem (CID 119049577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).