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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Related Compounds

3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55008634
4-cyclopropyl-3-[propyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 55008785
4-cyclopropyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 55008883
4-cyclopropyl-3-[ethyl(2,2,2-trifluoroethyl)amino]-1H-1,2,4-triazole-5-thione
CID 55008981
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 55009373
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
CID 55009375
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 61608063
4-cyclopropyl-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol
CID 16227440
4-cyclopropyl-5-(4-methylpiperidin-1-yl)-4H-1,2,4-triazole-3-thiol
CID 16227457
5-cyclopropyl-4-isopropyl-4H-1,2,4-triazole-3-thiol
CID 3534354
4-cyclopropyl-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol
CID 16227442
5-(Diethylamino)-2,4-dihydro-4-(1-methylethyl)-3H-1,2,4-triazole-3-thione
CID 16767628

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).