3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea

C13H23N5O — CID 52651130

IUPAC3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)N(C)C(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C13H23N5O/c1-4-6-10(2)17(3)13(19)14-9-12-16-15-11-7-5-8-18(11)12/h10H,4-9H2,1-3H3,(H,14,19)/t10-/m0/s1
InChIKeyVCVBESOCDAJHQJ-JTQLQIEISA-N
MW265.36 g/mol
LogP1.55
Rot. Bonds5

About 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea

3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea (PubChem CID 52651130) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea
PubChem CID52651130
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)N(C)C(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C13H23N5O/c1-4-6-10(2)17(3)13(19)14-9-12-16-15-11-7-5-8-18(11)12/h10H,4-9H2,1-3H3,(H,14,19)/t10-/m0/s1
InChIKeyVCVBESOCDAJHQJ-JTQLQIEISA-N
XLogP1.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazol-3-yl)propan-1-amine
CID 43142798
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 47252995
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 53505347
4-acetamido-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 53514334
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 60763780
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893996
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1-ethylcyclobutyl)methyl]urea
CID 71923067
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethylurea
CID 71931599
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 71990199
1-(cyclopropylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 72020819
N-propan-2-yl-3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 118740466

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea (CID 52651130) is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea is CCC[C@H](C)N(C)C(=O)NCc1nnc2n1CCC2.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea?
The InChIKey is VCVBESOCDAJHQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N5O/c1-4-6-10(2)17(3)13(19)14-9-12-16-15-11-7-5-8-18(11)12/h10H,4-9H2,1-3H3,(H,14,19)/t10-/m0/s1.
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea?
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea has a molecular weight of 265.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-1-[(2S)-pentan-2-yl]urea is sourced from PubChem (CID 52651130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).