(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C17H27N5S — CID 95157460

IUPAC(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2ccccn2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C17H27N5S/c1-5-7-12-22-16(15(6-2)21(3)4)19-20-17(22)23-13-14-10-8-9-11-18-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-/m1/s1
InChIKeyUMTPYZQPPIJOSW-OAHLLOKOSA-N
MW333.50 g/mol
LogP3.78
Rot. Bonds9

About (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 95157460) has the molecular formula C17H27N5S and a molecular weight of 333.50 g/mol. Its IUPAC name is (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID95157460
Molecular FormulaC17H27N5S
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC Name(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCn1c(SCc2ccccn2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C17H27N5S/c1-5-7-12-22-16(15(6-2)21(3)4)19-20-17(22)23-13-14-10-8-9-11-18-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-/m1/s1
InChIKeyUMTPYZQPPIJOSW-OAHLLOKOSA-N
XLogP3.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-butyl-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112808507
1-[4-butyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602832
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
1-[4-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 84602876
1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776556
2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92509420
(1R)-1-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-butyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 25378230
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 112776642
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 112776560
1-[4-butyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112830184
4-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 40972049
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 95157460) is (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCCCn1c(SCc2ccccn2)nnc1[C@@H](CC)N(C)C.
What is the InChIKey of (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is UMTPYZQPPIJOSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N5S/c1-5-7-12-22-16(15(6-2)21(3)4)19-20-17(22)23-13-14-10-8-9-11-18-14/h8-11,15H,5-7,12-13H2,1-4H3/t15-/m1/s1.
What are the key properties of (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
(1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 333.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-butyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 95157460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).