4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C18H21ClN8S — CID 39841788

IUPAC4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(N2CCCC2)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C18H21ClN8S/c1-25(2)15-21-16(26-9-3-4-10-26)23-17(22-15)27-12-20-18(24-27)28-11-13-5-7-14(19)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyJDYJMQAVMNGNQU-UHFFFAOYSA-N
MW416.94 g/mol
LogP3.06
Rot. Bonds6

About 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 39841788) has the molecular formula C18H21ClN8S and a molecular weight of 416.94 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID39841788
Molecular FormulaC18H21ClN8S
Molecular Weight416.94 g/mol
Exact Mass416.13
IUPAC Name4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCN(C)c1nc(N2CCCC2)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C18H21ClN8S/c1-25(2)15-21-16(26-9-3-4-10-26)23-17(22-15)27-12-20-18(24-27)28-11-13-5-7-14(19)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyJDYJMQAVMNGNQU-UHFFFAOYSA-N
XLogP3.06
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 32802312
2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 39841738
4-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-methyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 32802287
4-chloro-N,N-dimethyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 10681597
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
2-benzylsulfanyl-4-chloro-6-piperidin-1-yl-1,3,5-triazine
CID 62867380
2-[[1-[4-(diethylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802496
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841679
N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 5339984
ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841695
6-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 34700430
N-benzyl-4-chloro-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869660

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 39841788) is 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is CN(C)c1nc(N2CCCC2)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is JDYJMQAVMNGNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8S/c1-25(2)15-21-16(26-9-3-4-10-26)23-17(22-15)27-12-20-18(24-27)28-11-13-5-7-14(19)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 416.94 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 39841788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).