4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C13H17N5S — CID 62978869

IUPAC4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCN(CCn1c(-c2ccncc2)n[nH]c1=S)C1CC1
InChIInChI=1S/C13H17N5S/c1-17(11-2-3-11)8-9-18-12(15-16-13(18)19)10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,16,19)
InChIKeySZMKWTUOOGRJAR-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.10
Rot. Bonds5

About 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62978869) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID62978869
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCN(CCn1c(-c2ccncc2)n[nH]c1=S)C1CC1
InChIInChI=1S/C13H17N5S/c1-17(11-2-3-11)8-9-18-12(15-16-13(18)19)10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,16,19)
InChIKeySZMKWTUOOGRJAR-UHFFFAOYSA-N
XLogP2.10
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 62978869) is 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CN(CCn1c(-c2ccncc2)n[nH]c1=S)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SZMKWTUOOGRJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-17(11-2-3-11)8-9-18-12(15-16-13(18)19)10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,16,19).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62978869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).