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

C12H15ClN4S — CID 81160093

IUPACN-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C12H15ClN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyWGWCQVRRTPBLSC-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.11
Rot. Bonds5

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

N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 81160093) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID81160093
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC NameN-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C12H15ClN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17)
InChIKeyWGWCQVRRTPBLSC-UHFFFAOYSA-N
XLogP3.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 81160093) is N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Sc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is WGWCQVRRTPBLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-8(2)14-6-9-3-4-11(10(13)5-9)18-12-15-7-16-17-12/h3-5,7-8,14H,6H2,1-2H3,(H,15,16,17).
What are the key properties of N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 282.80 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81160093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).