1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C19H28F2N4S — CID 112842170

IUPAC1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SC(C)c2c(F)cccc2F)nnc1C(CC)N(C)C
InChIInChI=1S/C19H28F2N4S/c1-6-8-12-25-18(16(7-2)24(4)5)22-23-19(25)26-13(3)17-14(20)10-9-11-15(17)21/h9-11,13,16H,6-8,12H2,1-5H3
InChIKeyXECVDJDRDCHGQA-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.22
Rot. Bonds9

About 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 112842170) has the molecular formula C19H28F2N4S and a molecular weight of 382.52 g/mol. Its IUPAC name is 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID112842170
Molecular FormulaC19H28F2N4S
Molecular Weight382.52 g/mol
Exact Mass382.20
IUPAC Name1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SC(C)c2c(F)cccc2F)nnc1C(CC)N(C)C
InChIInChI=1S/C19H28F2N4S/c1-6-8-12-25-18(16(7-2)24(4)5)22-23-19(25)26-13(3)17-14(20)10-9-11-15(17)21/h9-11,13,16H,6-8,12H2,1-5H3
InChIKeyXECVDJDRDCHGQA-UHFFFAOYSA-N
XLogP5.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 95157460
(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2665346
N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112776573
(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7252858
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 78465986
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92509420
1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112830184
N,N-dibenzyl-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4574237
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40785713

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 112842170) is 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SC(C)c2c(F)cccc2F)nnc1C(CC)N(C)C.
What is the InChIKey of 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XECVDJDRDCHGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4S/c1-6-8-12-25-18(16(7-2)24(4)5)22-23-19(25)26-13(3)17-14(20)10-9-11-15(17)21/h9-11,13,16H,6-8,12H2,1-5H3.
What are the key properties of 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 382.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 112842170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).