methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate

C14H24N4O2S — CID 79586715

IUPACmethyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC1CCSc1nncn1C
InChIInChI=1S/C14H24N4O2S/c1-4-15-14(12(19)20-3)8-5-6-11(14)7-9-21-13-17-16-10-18(13)2/h10-11,15H,4-9H2,1-3H3
InChIKeyXPOLWXCSCKDIBT-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.62
Rot. Bonds7

About methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate

methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate (PubChem CID 79586715) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
PubChem CID79586715
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Namemethyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC1CCSc1nncn1C
InChIInChI=1S/C14H24N4O2S/c1-4-15-14(12(19)20-3)8-5-6-11(14)7-9-21-13-17-16-10-18(13)2/h10-11,15H,4-9H2,1-3H3
InChIKeyXPOLWXCSCKDIBT-UHFFFAOYSA-N
XLogP1.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate (CID 79586715) is methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate is CCNC1(C(=O)OC)CCCC1CCSc1nncn1C.
What is the InChIKey of methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
The InChIKey is XPOLWXCSCKDIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-15-14(12(19)20-3)8-5-6-11(14)7-9-21-13-17-16-10-18(13)2/h10-11,15H,4-9H2,1-3H3.
What are the key properties of methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate?
methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(ethylamino)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79586715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).