3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H22N4S — CID 55000672

IUPAC3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(CC1CC1)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C12H22N4S/c1-8(2)15(7-10-5-6-10)11-13-14-12(17)16(11)9(3)4/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyOOMSQFLBWKIPJK-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.15
Rot. Bonds5

About 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55000672) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55000672
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(CC1CC1)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C12H22N4S/c1-8(2)15(7-10-5-6-10)11-13-14-12(17)16(11)9(3)4/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyOOMSQFLBWKIPJK-UHFFFAOYSA-N
XLogP3.15
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 55000672) is 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)N(CC1CC1)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OOMSQFLBWKIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-8(2)15(7-10-5-6-10)11-13-14-12(17)16(11)9(3)4/h8-10H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propan-2-yl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55000672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).