N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline

C14H18N4S — CID 71970020

IUPACN-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
SMILESCN(CCSc1n[nH]c(C2CC2)n1)c1ccccc1
InChIInChI=1S/C14H18N4S/c1-18(12-5-3-2-4-6-12)9-10-19-14-15-13(16-17-14)11-7-8-11/h2-6,11H,7-10H2,1H3,(H,15,16,17)
InChIKeyVJKVUCUIUKDRKZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline

N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline (PubChem CID 71970020) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
PubChem CID71970020
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline
SMILESCN(CCSc1n[nH]c(C2CC2)n1)c1ccccc1
InChIInChI=1S/C14H18N4S/c1-18(12-5-3-2-4-6-12)9-10-19-14-15-13(16-17-14)11-7-8-11/h2-6,11H,7-10H2,1H3,(H,15,16,17)
InChIKeyVJKVUCUIUKDRKZ-UHFFFAOYSA-N
XLogP2.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The IUPAC name of N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline (CID 71970020) is N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline.
What is the SMILES notation for N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The canonical SMILES for N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline is CN(CCSc1n[nH]c(C2CC2)n1)c1ccccc1.
What is the InChIKey of N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
The InChIKey is VJKVUCUIUKDRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-18(12-5-3-2-4-6-12)9-10-19-14-15-13(16-17-14)11-7-8-11/h2-6,11H,7-10H2,1H3,(H,15,16,17).
What are the key properties of N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline?
N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline has a molecular weight of 274.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-N-methylaniline is sourced from PubChem (CID 71970020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).