(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid

C8H13N5O2 — CID 68988092

IUPAC(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2cncn2)C1
InChIInChI=1S/C8H13N5O2/c14-8(15)12-2-1-10-7(3-12)4-13-6-9-5-11-13/h5-7,10H,1-4H2,(H,14,15)/t7-/m0/s1
InChIKeyRCLIETLGBPBPQV-ZETCQYMHSA-N
MW211.22 g/mol
LogP-0.77
Rot. Bonds2

About (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid

(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid (PubChem CID 68988092) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid
PubChem CID68988092
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](Cn2cncn2)C1
InChIInChI=1S/C8H13N5O2/c14-8(15)12-2-1-10-7(3-12)4-13-6-9-5-11-13/h5-7,10H,1-4H2,(H,14,15)/t7-/m0/s1
InChIKeyRCLIETLGBPBPQV-ZETCQYMHSA-N
XLogP-0.77
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyrrolidin-1-yl-N-[3-(1,2,4-triazol-1-yl)propyl]piperidine-1-carboxamide
CID 53504535
3-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84591845
3-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84592171
(3R)-3-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606935
(3S)-3-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606936
(3R)-3-methyl-N-[(2S)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606963
(3S)-3-methyl-N-[(2S)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606964
(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 99850747
(3S)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 99850755
(3R)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 129378823
(3R)-3-methyl-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 129378825
1-[2-(2-Methylpiperidin-1-yl)propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 71894819

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid (CID 68988092) is (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](Cn2cncn2)C1.
What is the InChIKey of (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid?
The InChIKey is RCLIETLGBPBPQV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N5O2/c14-8(15)12-2-1-10-7(3-12)4-13-6-9-5-11-13/h5-7,10H,1-4H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid?
(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68988092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).