(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

C20H22N6 — CID 136586174

IUPAC(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESc1ccc(-n2nncc2CN2Cc3ncccc3N3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H22N6/c1-2-6-16(7-3-1)26-18(12-22-23-26)14-24-13-17-8-5-11-25(17)20-9-4-10-21-19(20)15-24/h1-4,6-7,9-10,12,17H,5,8,11,13-15H2/t17-/m0/s1
InChIKeyYJFSOSGWDQOUFX-KRWDZBQOSA-N
MW346.44 g/mol
LogP2.65
Rot. Bonds3

About (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene

(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (PubChem CID 136586174) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
PubChem CID136586174
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene
SMILESc1ccc(-n2nncc2CN2Cc3ncccc3N3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H22N6/c1-2-6-16(7-3-1)26-18(12-22-23-26)14-24-13-17-8-5-11-25(17)20-9-4-10-21-19(20)15-24/h1-4,6-7,9-10,12,17H,5,8,11,13-15H2/t17-/m0/s1
InChIKeyYJFSOSGWDQOUFX-KRWDZBQOSA-N
XLogP2.65
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene with MolForge

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Related Compounds

2-[2-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]ethyl]-1,2-thiazolidine 1,1-dioxide
CID 146139791
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one
CID 138022220
1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
CID 110874889
9-[5-(piperidin-1-ylmethyl)triazol-1-yl]acridine
CID 10860838
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061
(2-propan-2-yl-1H-pyrrol-3-yl)-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methanone
CID 138022195
7-phenyl-1-[(3-phenyltriazol-4-yl)methyl]-1,4-diazepan-5-one
CID 139002085
N-[(3-phenyltriazol-4-yl)methyl]cyclohexanecarboxamide
CID 110874254
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
(2-bromophenyl)-[4-[(3-phenyltriazol-4-yl)methyl]piperazin-1-yl]methanone
CID 71791879
(3-phenyltriazol-4-yl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56873523

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The IUPAC name of (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene (CID 136586174) is (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene.
What is the SMILES notation for (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The canonical SMILES for (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is c1ccc(-n2nncc2CN2Cc3ncccc3N3CCC[C@H]3C2)cc1.
What is the InChIKey of (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
The InChIKey is YJFSOSGWDQOUFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-6-16(7-3-1)26-18(12-22-23-26)14-24-13-17-8-5-11-25(17)20-9-4-10-21-19(20)15-24/h1-4,6-7,9-10,12,17H,5,8,11,13-15H2/t17-/m0/s1.
What are the key properties of (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene?
(6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene has a molecular weight of 346.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(3-phenyltriazol-4-yl)methyl]-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 136586174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).