1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole

C17H30N6 — CID 174013771

IUPAC1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole
SMILESCCc1cn([C@@H](C)CCC(C)(C)n2cc(C(C)(C)C)nn2)nn1
InChIInChI=1S/C17H30N6/c1-8-14-11-22(20-18-14)13(2)9-10-17(6,7)23-12-15(19-21-23)16(3,4)5/h11-13H,8-10H2,1-7H3/t13-/m0/s1
InChIKeyGPKVCAPIWQUEHK-ZDUSSCGKSA-N
MW318.47 g/mol
LogP3.51
Rot. Bonds6

About 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole

1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole (PubChem CID 174013771) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole.

Molecular Properties

Compound Name1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole
PubChem CID174013771
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Name1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole
SMILESCCc1cn([C@@H](C)CCC(C)(C)n2cc(C(C)(C)C)nn2)nn1
InChIInChI=1S/C17H30N6/c1-8-14-11-22(20-18-14)13(2)9-10-17(6,7)23-12-15(19-21-23)16(3,4)5/h11-13H,8-10H2,1-7H3/t13-/m0/s1
InChIKeyGPKVCAPIWQUEHK-ZDUSSCGKSA-N
XLogP3.51
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole?
The IUPAC name of 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole (CID 174013771) is 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole.
What is the SMILES notation for 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole?
The canonical SMILES for 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole is CCc1cn([C@@H](C)CCC(C)(C)n2cc(C(C)(C)C)nn2)nn1.
What is the InChIKey of 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole?
The InChIKey is GPKVCAPIWQUEHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N6/c1-8-14-11-22(20-18-14)13(2)9-10-17(6,7)23-12-15(19-21-23)16(3,4)5/h11-13H,8-10H2,1-7H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole?
1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole has a molecular weight of 318.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole is sourced from PubChem (CID 174013771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).