cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid

C12H19N5O3 — CID 106319787

IUPACcis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCCc1ncn[nH]1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c18-11(19)8-3-4-9(6-8)16-12(20)13-5-1-2-10-14-7-15-17-10/h7-9H,1-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8-,9+/m1/s1
InChIKeyLIJVYQIDNVLIFR-BDAKNGLRSA-N
MW281.32 g/mol
LogP0.29
Rot. Bonds6

About cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 106319787) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID106319787
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Namecis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCCCc1ncn[nH]1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c18-11(19)8-3-4-9(6-8)16-12(20)13-5-1-2-10-14-7-15-17-10/h7-9H,1-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8-,9+/m1/s1
InChIKeyLIJVYQIDNVLIFR-BDAKNGLRSA-N
XLogP0.29
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149
1-cyclobutyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 116656324
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-2-yl]acetic acid
CID 64532182
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
3,4-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64745827
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64530789
2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxolane-3-carboxamide
CID 79758881
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
CID 107438867
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
3-(2-cyclopropylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032847

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 106319787) is cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCCCc1ncn[nH]1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is LIJVYQIDNVLIFR-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O3/c18-11(19)8-3-4-9(6-8)16-12(20)13-5-1-2-10-14-7-15-17-10/h7-9H,1-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106319787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).