(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C15H17N3S — CID 92565588

IUPAC(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1Cc1cccs1
InChIInChI=1S/C15H17N3S/c1-10-16-8-13-14(17-10)7-11-4-5-15(13)18(11)9-12-3-2-6-19-12/h2-3,6,8,11,15H,4-5,7,9H2,1H3/t11-,15+/m0/s1
InChIKeyKPAFAURTLGKUNJ-XHDPSFHLSA-N
MW271.39 g/mol
LogP3.11
Rot. Bonds2

About (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 92565588) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID92565588
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1Cc1cccs1
InChIInChI=1S/C15H17N3S/c1-10-16-8-13-14(17-10)7-11-4-5-15(13)18(11)9-12-3-2-6-19-12/h2-3,6,8,11,15H,4-5,7,9H2,1H3/t11-,15+/m0/s1
InChIKeyKPAFAURTLGKUNJ-XHDPSFHLSA-N
XLogP3.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-pyridin-3-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2475524
5-Methyl-2-(4-methylpiperazino)-4,6-bis(2-thienyl)pyrimidine
CID 10498496
2-(4-Methyl-1-piperazinyl)-4-(3-thienyl)pyrimidine
CID 10753846
6-Butyl-7-thiophen-2-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 9900478
5-(1-(1H-imidazol-1-yl)ethyl)-2-(thiophen-3-yl)pyridine
CID 57330005
2-(4-Methyl-piperazin-1-yl)-4-thiophen-2-yl-pyrimidine
CID 10422737
2-(4-ethylpiperazin-1-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 16028159
1-(4,5-Dimethyl-6-thiophen-2-ylpyrimidin-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 168298770
9-fluoro-2-methyl-5H-thiochromeno[4,3-d]pyrimidine
CID 2741245
4-methyl-6-(3-methyl-2-thienyl)-2-(1H-pyrrol-1-yl)pyrimidine
CID 3504941
4-(3-methyl-2-thienyl)-2-(1H-pyrrol-1-yl)pyrimidine
CID 3608256
6-[(3-methylthiophen-2-yl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 16028102

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 92565588) is (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1Cc1cccs1.
What is the InChIKey of (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is KPAFAURTLGKUNJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-16-8-13-14(17-10)7-11-4-5-15(13)18(11)9-12-3-2-6-19-12/h2-3,6,8,11,15H,4-5,7,9H2,1H3/t11-,15+/m0/s1.
What are the key properties of (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 271.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-methyl-12-(thiophen-2-ylmethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 92565588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).