1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole

C24H32F2N6 — CID 126712930

IUPAC1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole
SMILESCc1nc(C(C)CC2CCC(n3nc(C)nc3C(C)C)CC2)n(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C24H32F2N6/c1-14(2)23-27-16(4)29-31(23)21-8-6-18(7-9-21)10-15(3)24-28-17(5)30-32(24)22-12-19(25)11-20(26)13-22/h11-15,18,21H,6-10H2,1-5H3
InChIKeyFIUNEGRNBAUKDU-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.80
Rot. Bonds6

About 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole

1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole (PubChem CID 126712930) has the molecular formula C24H32F2N6 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole
PubChem CID126712930
Molecular FormulaC24H32F2N6
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole
SMILESCc1nc(C(C)CC2CCC(n3nc(C)nc3C(C)C)CC2)n(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C24H32F2N6/c1-14(2)23-27-16(4)29-31(23)21-8-6-18(7-9-21)10-15(3)24-28-17(5)30-32(24)22-12-19(25)11-20(26)13-22/h11-15,18,21H,6-10H2,1-5H3
InChIKeyFIUNEGRNBAUKDU-UHFFFAOYSA-N
XLogP5.80
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclopropylmethyl)-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
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CID 58459395
1-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-3,5-difluorobenzene
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2-cyclopropyl-1-(3,5-difluorophenyl)ethanamine
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(3R,8aS)-3-[2-(3,5-difluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 167810830
1-(3-chloro-5-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107370172
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
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2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
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8-fluoro-2,5-dimethyl-6-propan-2-yl-4H-[1,2,4]triazolo[1,5-a]quinoxaline
CID 170960633
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole (CID 126712930) is 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole is Cc1nc(C(C)CC2CCC(n3nc(C)nc3C(C)C)CC2)n(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole?
The InChIKey is FIUNEGRNBAUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N6/c1-14(2)23-27-16(4)29-31(23)21-8-6-18(7-9-21)10-15(3)24-28-17(5)30-32(24)22-12-19(25)11-20(26)13-22/h11-15,18,21H,6-10H2,1-5H3.
What are the key properties of 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole?
1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole has a molecular weight of 442.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-methyl-5-[1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)cyclohexyl]propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 126712930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).