1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide

C12H20N6O2 — CID 80688878

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(N)=NO)CCCC2)n1
InChIInChI=1S/C12H20N6O2/c1-18-8-15-9(16-18)4-7-14-11(19)12(10(13)17-20)5-2-3-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyUQDMQFTWOFNUIO-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.22
Rot. Bonds5

About 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 80688878) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID80688878
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(N)=NO)CCCC2)n1
InChIInChI=1S/C12H20N6O2/c1-18-8-15-9(16-18)4-7-14-11(19)12(10(13)17-20)5-2-3-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyUQDMQFTWOFNUIO-UHFFFAOYSA-N
XLogP-0.22
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 80683846
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
1-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide
CID 77020373
1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide
CID 77046330
1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 77046411
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
CID 76928237
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide (CID 80688878) is 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide is Cn1cnc(CCNC(=O)C2(C(N)=NO)CCCC2)n1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is UQDMQFTWOFNUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-18-8-15-9(16-18)4-7-14-11(19)12(10(13)17-20)5-2-3-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 80688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).