N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

C14H20N4S — CID 71851404

IUPACN-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCC(C)n1cnnc1SCCN(C)c1ccccc1
InChIInChI=1S/C14H20N4S/c1-12(2)18-11-15-16-14(18)19-10-9-17(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyLAJNGFKECARQTF-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.09
Rot. Bonds6

About N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline

N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (PubChem CID 71851404) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
PubChem CID71851404
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCC(C)n1cnnc1SCCN(C)c1ccccc1
InChIInChI=1S/C14H20N4S/c1-12(2)18-11-15-16-14(18)19-10-9-17(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyLAJNGFKECARQTF-UHFFFAOYSA-N
XLogP3.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The IUPAC name of N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (CID 71851404) is N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is CC(C)n1cnnc1SCCN(C)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The InChIKey is LAJNGFKECARQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-12(2)18-11-15-16-14(18)19-10-9-17(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline has a molecular weight of 276.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 71851404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).