N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C14H16N6S — CID 133449388

IUPACN-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cn(CCNc2ncnc3sc4c(c23)CCCC4)nn1
InChIInChI=1S/C14H16N6S/c1-2-4-11-10(3-1)12-13(16-9-17-14(12)21-11)15-5-7-20-8-6-18-19-20/h6,8-9H,1-5,7H2,(H,15,16,17)
InChIKeyUCGHTRLLLKSKBT-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.27
Rot. Bonds4

About N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133449388) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133449388
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC NameN-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cn(CCNc2ncnc3sc4c(c23)CCCC4)nn1
InChIInChI=1S/C14H16N6S/c1-2-4-11-10(3-1)12-13(16-9-17-14(12)21-11)15-5-7-20-8-6-18-19-20/h6,8-9H,1-5,7H2,(H,15,16,17)
InChIKeyUCGHTRLLLKSKBT-UHFFFAOYSA-N
XLogP2.27
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(2-pyrazol-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133270388
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 113375092
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 30901517
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
N-[2-(triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 113374878
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499

Frequently Asked Questions

What is the IUPAC name of N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133449388) is N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cn(CCNc2ncnc3sc4c(c23)CCCC4)nn1.
What is the InChIKey of N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UCGHTRLLLKSKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-2-4-11-10(3-1)12-13(16-9-17-14(12)21-11)15-5-7-20-8-6-18-19-20/h6,8-9H,1-5,7H2,(H,15,16,17).
What are the key properties of N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 300.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133449388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).