1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

C11H13ClN4S — CID 113431904

IUPAC1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1Sc1ncnn1C
InChIInChI=1S/C11H13ClN4S/c1-13-6-8-9(12)4-3-5-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyQDSZVVCVRMNEIA-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.34
Rot. Bonds4

About 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 113431904) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID113431904
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1Sc1ncnn1C
InChIInChI=1S/C11H13ClN4S/c1-13-6-8-9(12)4-3-5-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3
InChIKeyQDSZVVCVRMNEIA-UHFFFAOYSA-N
XLogP2.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 113431904) is 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1c(Cl)cccc1Sc1ncnn1C.
What is the InChIKey of 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is QDSZVVCVRMNEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-13-6-8-9(12)4-3-5-10(8)17-11-14-7-15-16(11)2/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 268.77 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 113431904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).