1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

C12H15ClN4S — CID 104603306

IUPAC1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncnn2C)cc1Cl
InChIInChI=1S/C12H15ClN4S/c1-8(14-2)10-5-4-9(6-11(10)13)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3
InChIKeyKFAJNWFLXGRCSE-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.90
Rot. Bonds4

About 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine

1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (PubChem CID 104603306) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
PubChem CID104603306
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncnn2C)cc1Cl
InChIInChI=1S/C12H15ClN4S/c1-8(14-2)10-5-4-9(6-11(10)13)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3
InChIKeyKFAJNWFLXGRCSE-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]ethanamine
CID 104603311
1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 114065068
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 113431740
1-[2-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114061124
1-[5-(3,4-dichlorophenyl)sulfanyl-2-pyridinyl]-N-methylethanamine
CID 83123746
(1R)-1-[3-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431914
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridin-2-amine
CID 104604869
(1R)-1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridinyl]ethanol
CID 104604414
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 113431904
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 114790583
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridin-2-amine
CID 104605019

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine (CID 104603306) is 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ncnn2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
The InChIKey is KFAJNWFLXGRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-8(14-2)10-5-4-9(6-11(10)13)18-12-15-7-16-17(12)3/h4-8,14H,1-3H3.
What are the key properties of 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine?
1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine has a molecular weight of 282.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 104603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).