N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C10H11F3N6S — CID 72878520

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(SCCNc2ccnc(C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C10H11F3N6S/c1-6-16-9(19-18-6)20-5-4-14-7-2-3-15-8(17-7)10(11,12)13/h2-3H,4-5H2,1H3,(H,14,15,17)(H,16,18,19)
InChIKeyYASZSSGPQFERCE-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.13
Rot. Bonds5

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72878520) has the molecular formula C10H11F3N6S and a molecular weight of 304.30 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72878520
Molecular FormulaC10H11F3N6S
Molecular Weight304.30 g/mol
Exact Mass304.07
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nc(SCCNc2ccnc(C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C10H11F3N6S/c1-6-16-9(19-18-6)20-5-4-14-7-2-3-15-8(17-7)10(11,12)13/h2-3H,4-5H2,1H3,(H,14,15,17)(H,16,18,19)
InChIKeyYASZSSGPQFERCE-UHFFFAOYSA-N
XLogP2.13
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72878520) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nc(SCCNc2ccnc(C(F)(F)F)n2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is YASZSSGPQFERCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6S/c1-6-16-9(19-18-6)20-5-4-14-7-2-3-15-8(17-7)10(11,12)13/h2-3H,4-5H2,1H3,(H,14,15,17)(H,16,18,19).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 304.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72878520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).