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

C8H14N4S — CID 104603601

IUPACN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
SMILESCn1ncnc1SCCNC1CC1
InChIInChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-5-4-9-7-2-3-7/h6-7,9H,2-5H2,1H3
InChIKeyWFDJOHDOROXMLS-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.66
Rot. Bonds5

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

N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine (PubChem CID 104603601) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
PubChem CID104603601
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC NameN-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
SMILESCn1ncnc1SCCNC1CC1
InChIInChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-5-4-9-7-2-3-7/h6-7,9H,2-5H2,1H3
InChIKeyWFDJOHDOROXMLS-UHFFFAOYSA-N
XLogP0.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine (CID 104603601) is N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine is Cn1ncnc1SCCNC1CC1.
What is the InChIKey of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine?
The InChIKey is WFDJOHDOROXMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-12-8(10-6-11-12)13-5-4-9-7-2-3-7/h6-7,9H,2-5H2,1H3.
What are the key properties of N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine?
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine has a molecular weight of 198.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine is sourced from PubChem (CID 104603601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).