1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea

C11H21N5O — CID 121176901

IUPAC1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(Cn1nccn1)C(C)C
InChIInChI=1S/C11H21N5O/c1-4-5-12-11(17)15-10(9(2)3)8-16-13-6-7-14-16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,12,15,17)
InChIKeySRPHGNVZSGBVMQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.01
Rot. Bonds6

About 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea

1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea (PubChem CID 121176901) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea
PubChem CID121176901
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(Cn1nccn1)C(C)C
InChIInChI=1S/C11H21N5O/c1-4-5-12-11(17)15-10(9(2)3)8-16-13-6-7-14-16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,12,15,17)
InChIKeySRPHGNVZSGBVMQ-UHFFFAOYSA-N
XLogP1.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea?
The IUPAC name of 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea (CID 121176901) is 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea.
What is the SMILES notation for 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea?
The canonical SMILES for 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea is CCCNC(=O)NC(Cn1nccn1)C(C)C.
What is the InChIKey of 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea?
The InChIKey is SRPHGNVZSGBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-4-5-12-11(17)15-10(9(2)3)8-16-13-6-7-14-16/h6-7,9-10H,4-5,8H2,1-3H3,(H2,12,15,17).
What are the key properties of 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea?
1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea has a molecular weight of 239.32 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-propylurea is sourced from PubChem (CID 121176901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).