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

C16H27N5O — CID 71876585

IUPAC1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
SMILESCC(C)C(NC(=O)N(C)CC1CCC1)c1nnc2n1CCC2
InChIInChI=1S/C16H27N5O/c1-11(2)14(15-19-18-13-8-5-9-21(13)15)17-16(22)20(3)10-12-6-4-7-12/h11-12,14H,4-10H2,1-3H3,(H,17,22)
InChIKeyHKIUTIJEULSYPK-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.36
Rot. Bonds5

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

1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea (PubChem CID 71876585) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
PubChem CID71876585
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
SMILESCC(C)C(NC(=O)N(C)CC1CCC1)c1nnc2n1CCC2
InChIInChI=1S/C16H27N5O/c1-11(2)14(15-19-18-13-8-5-9-21(13)15)17-16(22)20(3)10-12-6-4-7-12/h11-12,14H,4-10H2,1-3H3,(H,17,22)
InChIKeyHKIUTIJEULSYPK-UHFFFAOYSA-N
XLogP2.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.36
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
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-(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-methyl-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 110196063
1-[(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 86795862
2-amino-N,3-dimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
CID 54872748
N-ethyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70704653
[trans-3-(4-ethyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91759670

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea?
The IUPAC name of 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea (CID 71876585) is 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea is CC(C)C(NC(=O)N(C)CC1CCC1)c1nnc2n1CCC2.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea?
The InChIKey is HKIUTIJEULSYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-11(2)14(15-19-18-13-8-5-9-21(13)15)17-16(22)20(3)10-12-6-4-7-12/h11-12,14H,4-10H2,1-3H3,(H,17,22).
What are the key properties of 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea?
1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea has a molecular weight of 305.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 71876585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).