(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C21H24N3+ — CID 135085089

IUPAC(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N3/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18/h4-8,11-12,14,19H,9-10,13H2,1-3H3/q+1/t19-/m0/s1
InChIKeyLLPYXFAFVSCQRV-IBGZPJMESA-N
MW318.44 g/mol
LogP3.82
Rot. Bonds3

About (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 135085089) has the molecular formula C21H24N3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID135085089
Molecular FormulaC21H24N3+
Molecular Weight318.44 g/mol
Exact Mass318.20
IUPAC Name(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N3/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18/h4-8,11-12,14,19H,9-10,13H2,1-3H3/q+1/t19-/m0/s1
InChIKeyLLPYXFAFVSCQRV-IBGZPJMESA-N
XLogP3.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 146157270
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 53235785
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 163201318
tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane
CID 122212995
5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 170920553
(5S)-5-benzyl-2-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 166440774
(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 11154665
(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71568245
(5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 23628601
5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 78120570
5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 146157458

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 135085089) is (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is Cc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3Cc2ccccc2)c(C)c1.
What is the InChIKey of (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is LLPYXFAFVSCQRV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N3/c1-15-11-16(2)21(17(3)12-15)24-14-23-19(9-10-20(23)22-24)13-18-7-5-4-6-8-18/h4-8,11-12,14,19H,9-10,13H2,1-3H3/q+1/t19-/m0/s1.
What are the key properties of (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 318.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 135085089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).