1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea

C15H21N7OS — CID 75425315

IUPAC1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1nncn1C1CC1)Nc1nnc(CC2CCCC2)s1
InChIInChI=1S/C15H21N7OS/c23-14(16-8-12-19-17-9-22(12)11-5-6-11)18-15-21-20-13(24-15)7-10-3-1-2-4-10/h9-11H,1-8H2,(H2,16,18,21,23)
InChIKeyNWUPERDCVZSUPZ-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.52
Rot. Bonds6

About 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea

1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 75425315) has the molecular formula C15H21N7OS and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID75425315
Molecular FormulaC15H21N7OS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1nncn1C1CC1)Nc1nnc(CC2CCCC2)s1
InChIInChI=1S/C15H21N7OS/c23-14(16-8-12-19-17-9-22(12)11-5-6-11)18-15-21-20-13(24-15)7-10-3-1-2-4-10/h9-11H,1-8H2,(H2,16,18,21,23)
InChIKeyNWUPERDCVZSUPZ-UHFFFAOYSA-N
XLogP2.52
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea (CID 75425315) is 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea is O=C(NCc1nncn1C1CC1)Nc1nnc(CC2CCCC2)s1.
What is the InChIKey of 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is NWUPERDCVZSUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7OS/c23-14(16-8-12-19-17-9-22(12)11-5-6-11)18-15-21-20-13(24-15)7-10-3-1-2-4-10/h9-11H,1-8H2,(H2,16,18,21,23).
What are the key properties of 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea?
1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 347.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 75425315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).