3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C12H13F3N6S — CID 133472593

IUPAC3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1nc2c(c(Sc3nnc(C(F)(F)F)n3N)n1)CCCC2
InChIInChI=1S/C12H13F3N6S/c1-6-17-8-5-3-2-4-7(8)9(18-6)22-11-20-19-10(21(11)16)12(13,14)15/h2-5,16H2,1H3
InChIKeyACSVDUNXCMRHIV-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.14
Rot. Bonds2

About 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133472593) has the molecular formula C12H13F3N6S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133472593
Molecular FormulaC12H13F3N6S
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1nc2c(c(Sc3nnc(C(F)(F)F)n3N)n1)CCCC2
InChIInChI=1S/C12H13F3N6S/c1-6-17-8-5-3-2-4-7(8)9(18-6)22-11-20-19-10(21(11)16)12(13,14)15/h2-5,16H2,1H3
InChIKeyACSVDUNXCMRHIV-UHFFFAOYSA-N
XLogP2.14
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133472593) is 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cc1nc2c(c(Sc3nnc(C(F)(F)F)n3N)n1)CCCC2.
What is the InChIKey of 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is ACSVDUNXCMRHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6S/c1-6-17-8-5-3-2-4-7(8)9(18-6)22-11-20-19-10(21(11)16)12(13,14)15/h2-5,16H2,1H3.
What are the key properties of 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 330.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133472593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).