N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C12H20N6O3 — CID 137255355

IUPACN-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESNCCC(=O)NC1CCC(NC(=O)c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H20N6O3/c13-6-5-9(19)14-7-1-3-8(4-2-7)15-11(20)10-16-12(21)18-17-10/h7-8H,1-6,13H2,(H,14,19)(H,15,20)(H2,16,17,18,21)
InChIKeyVLOSCLCOPFRZSJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.40
Rot. Bonds5

About N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 137255355) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID137255355
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC NameN-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESNCCC(=O)NC1CCC(NC(=O)c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H20N6O3/c13-6-5-9(19)14-7-1-3-8(4-2-7)15-11(20)10-16-12(21)18-17-10/h7-8H,1-6,13H2,(H,14,19)(H,15,20)(H2,16,17,18,21)
InChIKeyVLOSCLCOPFRZSJ-UHFFFAOYSA-N
XLogP-1.40
TPSA145.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 137255355) is N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is NCCC(=O)NC1CCC(NC(=O)c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is VLOSCLCOPFRZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c13-6-5-9(19)14-7-1-3-8(4-2-7)15-11(20)10-16-12(21)18-17-10/h7-8H,1-6,13H2,(H,14,19)(H,15,20)(H2,16,17,18,21).
What are the key properties of N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of -1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137255355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).