N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine

C12H22N4S — CID 63515495

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
SMILESCc1nnc(SC(C)CNC2CCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-9(8-13-11-6-4-5-7-11)17-12-15-14-10(2)16(12)3/h9,11,13H,4-8H2,1-3H3
InChIKeyYUWQHKBCPOJDKT-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.14
Rot. Bonds5

About N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine (PubChem CID 63515495) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
PubChem CID63515495
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine
SMILESCc1nnc(SC(C)CNC2CCCC2)n1C
InChIInChI=1S/C12H22N4S/c1-9(8-13-11-6-4-5-7-11)17-12-15-14-10(2)16(12)3/h9,11,13H,4-8H2,1-3H3
InChIKeyYUWQHKBCPOJDKT-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine (CID 63515495) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine is Cc1nnc(SC(C)CNC2CCCC2)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine?
The InChIKey is YUWQHKBCPOJDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9(8-13-11-6-4-5-7-11)17-12-15-14-10(2)16(12)3/h9,11,13H,4-8H2,1-3H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine has a molecular weight of 254.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclopentanamine is sourced from PubChem (CID 63515495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).