N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine

C16H22N6S2 — CID 9024126

IUPACN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCSc1nnc(CCCNc2ncnc3sccc23)n1CC(C)C
InChIInChI=1S/C16H22N6S2/c1-11(2)9-22-13(20-21-16(22)23-3)5-4-7-17-14-12-6-8-24-15(12)19-10-18-14/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,17,18,19)
InChIKeyBZXJYNBCGGGDKT-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.71
Rot. Bonds8

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 9024126) has the molecular formula C16H22N6S2 and a molecular weight of 362.53 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID9024126
Molecular FormulaC16H22N6S2
Molecular Weight362.53 g/mol
Exact Mass362.13
IUPAC NameN-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCSc1nnc(CCCNc2ncnc3sccc23)n1CC(C)C
InChIInChI=1S/C16H22N6S2/c1-11(2)9-22-13(20-21-16(22)23-3)5-4-7-17-14-12-6-8-24-15(12)19-10-18-14/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,17,18,19)
InChIKeyBZXJYNBCGGGDKT-UHFFFAOYSA-N
XLogP3.71
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-cyclopropyl-4-methyl-5-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}-4H-1,2,4-triazole
CID 17463099
3-ethyl-5-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}-4H-1,2,4-triazole
CID 18168020
4-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53599016
N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 53609040
4-(1-Methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 2377964
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 40671160
N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 45931314
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 47054274
4-[2-(1,2,4-Triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53567264
4-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53573268
4-[3-(1,2,4-Triazol-1-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53589593
N-{[7-(2-methylthieno[2,3-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
CID 56722046

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine (CID 9024126) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine is CSc1nnc(CCCNc2ncnc3sccc23)n1CC(C)C.
What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BZXJYNBCGGGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S2/c1-11(2)9-22-13(20-21-16(22)23-3)5-4-7-17-14-12-6-8-24-15(12)19-10-18-14/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,17,18,19).
What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine?
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 362.53 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).