1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine

C10H11ClN4S — CID 81159984

IUPAC1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H11ClN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15)
InChIKeyLJTOYKAZNUHUHF-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.33
Rot. Bonds4

About 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine

1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 81159984) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID81159984
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H11ClN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15)
InChIKeyLJTOYKAZNUHUHF-UHFFFAOYSA-N
XLogP2.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 14879253
CID 14879253
CID 43286208
CID 43286208
CID 43286209
CID 43286209
CID 43657630
CID 43657630
CID 63804710
CID 63804710
CID 63805229
CID 63805229
CID 63805236
CID 63805236
CID 63805411
CID 63805411
CID 63805589
CID 63805589
CID 63805760
CID 63805760
CID 63806280
CID 63806280
CID 63806805
CID 63806805

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine (CID 81159984) is 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is LJTOYKAZNUHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-12-5-7-2-3-9(8(11)4-7)16-10-13-6-14-15-10/h2-4,6,12H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 254.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81159984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).