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

C15H27N5OS — CID 71990199

IUPAC1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC(c1nnc2n1CCC2)C(C)C
InChIInChI=1S/C15H27N5OS/c1-10(2)12(13-19-18-11-7-6-8-20(11)13)17-14(21)16-9-15(3,4)22-5/h10,12H,6-9H2,1-5H3,(H2,16,17,21)
InChIKeyJWJMVPKLOCGZDR-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.36
Rot. Bonds6

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

1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea (PubChem CID 71990199) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
PubChem CID71990199
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC Name1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC(c1nnc2n1CCC2)C(C)C
InChIInChI=1S/C15H27N5OS/c1-10(2)12(13-19-18-11-7-6-8-20(11)13)17-14(21)16-9-15(3,4)22-5/h10,12H,6-9H2,1-5H3,(H2,16,17,21)
InChIKeyJWJMVPKLOCGZDR-UHFFFAOYSA-N
XLogP2.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(2-methylpropylsulfonyl)acetamide
CID 45827182
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethylurea
CID 71931599
1-(cyclopropylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 72020819
2-amino-N,3-dimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
CID 54872748
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-sulfanylpropanamide
CID 177681197
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
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]pyrrolidine-1-carboxamide
CID 60274086
N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 3232098
1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
CID 71876585
1-[1,5-Di(propan-2-yl)-1,2,4-triazol-3-yl]imidazolidin-2-one
CID 176773903
N-[(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 6489521

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The IUPAC name of 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) is 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea is CSC(C)(C)CNC(=O)NC(c1nnc2n1CCC2)C(C)C.
What is the InChIKey of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
The InChIKey is JWJMVPKLOCGZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-10(2)12(13-19-18-11-7-6-8-20(11)13)17-14(21)16-9-15(3,4)22-5/h10,12H,6-9H2,1-5H3,(H2,16,17,21).
What are the key properties of 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea?
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea has a molecular weight of 325.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea is sourced from PubChem (CID 71990199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).