1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol

C12H20N4OS — CID 43188100

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H20N4OS/c1-13-6-10(17)7-18-12-15-14-11(8-2-3-8)16(12)9-4-5-9/h8-10,13,17H,2-7H2,1H3
InChIKeyKXMOGDWXWAGFEC-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.16
Rot. Bonds7

About 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol (PubChem CID 43188100) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
PubChem CID43188100
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H20N4OS/c1-13-6-10(17)7-18-12-15-14-11(8-2-3-8)16(12)9-4-5-9/h8-10,13,17H,2-7H2,1H3
InChIKeyKXMOGDWXWAGFEC-UHFFFAOYSA-N
XLogP1.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol (CID 43188100) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol is CNCC(O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The InChIKey is KXMOGDWXWAGFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-13-6-10(17)7-18-12-15-14-11(8-2-3-8)16(12)9-4-5-9/h8-10,13,17H,2-7H2,1H3.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol has a molecular weight of 268.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 43188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).