[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol

C13H24N4OS — CID 79581950

IUPAC[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol
SMILESCC(C)NC1(CO)CCCC1CCSc1ncn[nH]1
InChIInChI=1S/C13H24N4OS/c1-10(2)16-13(8-18)6-3-4-11(13)5-7-19-12-14-9-15-17-12/h9-11,16,18H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyCOZLMNDTBSEYRY-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.82
Rot. Bonds7

About [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol

[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol (PubChem CID 79581950) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol
PubChem CID79581950
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC Name[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol
SMILESCC(C)NC1(CO)CCCC1CCSc1ncn[nH]1
InChIInChI=1S/C13H24N4OS/c1-10(2)16-13(8-18)6-3-4-11(13)5-7-19-12-14-9-15-17-12/h9-11,16,18H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyCOZLMNDTBSEYRY-UHFFFAOYSA-N
XLogP1.82
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol?
The IUPAC name of [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol (CID 79581950) is [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol.
What is the SMILES notation for [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol?
The canonical SMILES for [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol is CC(C)NC1(CO)CCCC1CCSc1ncn[nH]1.
What is the InChIKey of [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol?
The InChIKey is COZLMNDTBSEYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-10(2)16-13(8-18)6-3-4-11(13)5-7-19-12-14-9-15-17-12/h9-11,16,18H,3-8H2,1-2H3,(H,14,15,17).
What are the key properties of [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol?
[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol has a molecular weight of 284.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol is sourced from PubChem (CID 79581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).